Gaussian 09 GINC-KIMIK2026 CBGUSER 000208131 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.14269999999988 0 1 AuxInfo=1/0/N:10,11,17,18,15,9,8,12,16,14,13,4,7,5,6,3,2,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s5s7;s1s5s6;s2s4s7;s12;s3s6s15;s5;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s7;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9800.inp" -scrdir="/scratch/" chk=000208131.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208131 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 15 15 17 17 17 18 18 18 13 14 16 9 14 28 12 13 17 13 16 18 12 14 29 9 10 11 19 20 21 22 23 24 25 26 27 15 16 30 31 32 33 34 35 36 1.2177 1.2116 1.2113 1.4886 1.4117 1.0185 1.4169 1.4495 1.4842 1.4015 1.4593 1.4882 1.4197 1.4451 1.0226 1.5477 1.5317 1.5316 1.1203 1.1176 1.1124 1.0958 1.0978 1.0934 1.0954 1.0968 1.097 1.3643 1.4406 1.1024 1.102 1.1154 1.1016 1.103 1.1079 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 12 13 13 13 16 12 12 14 9 9 9 10 10 11 4 4 4 8 8 20 8 8 8 22 22 23 8 8 8 25 25 26 5 5 7 1 1 5 2 2 4 12 12 16 3 3 6 5 5 5 31 31 32 6 6 6 34 34 35 4 4 4 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 28 28 13 17 17 16 18 18 14 29 29 10 11 19 11 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 15 15 5 6 6 4 7 7 16 30 30 6 15 15 31 32 33 32 33 33 34 35 36 35 36 36 117.1054 114.2628 119.8015 121.3815 122.4725 116.1454 124.3929 116.3132 119.2932 123.7864 117.6221 118.1004 111.4799 109.0087 108.3974 110.814 108.7193 108.3378 113.1716 108.6769 107.0666 109.8487 111.0505 106.7797 111.9073 110.8437 112.2072 106.8013 107.9972 106.7934 112.1781 111.109 111.6109 107.1231 107.6783 106.8672 116.4878 119.5444 123.9481 118.9032 124.7073 116.3894 124.0306 123.0984 112.7451 124.1327 121.3333 114.5293 117.3487 128.4944 114.1565 111.2891 109.4895 111.3316 106.7756 110.9712 106.7676 110.6464 109.3788 110.6227 108.8074 108.5196 108.8214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 28 28 28 9 9 28 28 13 13 17 17 12 12 17 17 12 12 12 13 13 13 16 16 18 18 13 13 18 18 13 13 13 16 16 16 14 14 29 29 12 12 29 29 10 10 10 11 11 11 19 19 19 9 9 9 11 11 11 19 19 19 9 9 9 10 10 10 19 19 19 5 5 7 7 12 12 30 30 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 8 20 21 8 20 21 2 7 2 7 7 15 7 15 1 6 1 6 31 32 33 31 32 33 1 5 1 5 3 15 3 15 34 35 36 34 35 36 5 15 5 15 2 4 2 4 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 16 30 16 30 3 6 3 6 86.2904 -36.0226 -151.0185 -61.1804 176.5066 61.5106 13.3342 -170.6412 158.9358 -25.0396 177.95 -0.5013 -2.3394 179.2093 -179.8357 0.0996 0.4363 -179.6284 -60.5643 -178.3714 63.8056 119.1605 1.3534 -116.4697 -179.8104 0.2585 -0.1185 179.9503 -179.9954 -0.2078 0.3213 -179.8911 -59.6785 -179.5291 60.6177 120.03 0.1794 -119.6738 173.2562 -8.3679 1.4641 179.84 -3.8876 -179.9549 167.868 -8.1994 66.8072 -171.5355 -53.6435 -170.5471 -48.8898 69.0023 -52.8194 68.8379 -173.2701 57.6166 176.7262 -63.9757 -63.9876 55.1219 174.4201 177.0524 -63.838 55.4601 -61.1749 178.9448 59.7702 61.8699 -58.0104 -177.185 -178.9402 61.1795 -57.9951 0.5695 -178.5935 -177.7595 3.0774 179.5362 -0.2227 -1.2496 178.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8873 LenP2D= 28275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.74D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00265 0.00334 0.00351 0.00524 0.00578 0.00608 0.00716 0.00985 0.01033 0.01231 0.01262 0.01302 0.01355 0.01468 0.01803 0.01901 0.02052 0.02866 0.03587 0.03948 0.04621 0.04635 0.04921 0.05278 0.05396 0.05461 0.05530 0.05549 0.05722 0.07003 0.07316 0.07629 0.07756 0.09578 0.12993 0.15221 0.15832 0.15886 0.15983 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16009 0.16046 0.16080 0.16115 0.16212 0.16509 0.16961 0.21685 0.22083 0.22625 0.23273 0.24296 0.24831 0.24938 0.25000 0.25026 0.25453 0.25821 0.27569 0.28170 0.29311 0.29389 0.31545 0.31893 0.32213 0.32349 0.32818 0.33057 0.33355 0.33366 0.33446 0.33484 0.33571 0.33836 0.33947 0.34033 0.34106 0.34184 0.34283 0.34585 0.34645 0.35301 0.36798 0.37970 0.39206 0.39918 0.42837 0.43489 0.43900 0.44436 0.44781 0.50114 0.58073 0.78643 0.97278 0.99241 RFO step: Lambda=-4.53757035D-07. 1 2 3 0.00163762 0.00000167 0.00000000 0.00000099 0.00000050 0.00000050 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 2.39359 2.38401 2.39420 2.78609 2.62697 1.92879 2.66590 2.70276 2.78823 2.63461 2.74121 2.79554 2.65625 2.69432 1.92814 2.93368 2.92133 2.92096 2.09396 2.08594 2.09349 2.09432 2.08833 2.09120 2.09336 2.08805 2.08924 2.61212 2.73490 2.05480 2.09188 2.08004 2.09093 2.08331 2.07840 2.08343 2.10422 2.06040 2.11041 2.12150 2.13699 2.02469 2.18040 2.03386 2.06893 2.20923 2.03446 2.03836 1.95190 1.90588 1.86998 1.94034 1.89953 1.89402 1.99555 1.86736 1.88833 1.90721 1.91373 1.88853 1.93595 1.93346 1.95301 1.87662 1.89120 1.87058 1.93831 1.93441 1.94361 1.87814 1.88555 1.88128 1.99502 2.10952 2.17864 2.11181 2.14307 2.02830 2.15145 2.16666 1.96496 2.11706 2.09911 2.06699 2.09020 2.18343 2.00956 1.94839 1.85832 1.94653 1.88634 1.93020 1.89074 1.92298 1.86445 1.92357 1.93093 1.89195 1.93025 1.57125 -0.54294 -2.57412 -1.43471 2.73429 0.70310 -0.00645 3.11957 2.99559 -0.16157 -3.14106 0.00425 0.00226 -3.13562 3.13755 -0.00741 -0.00566 3.13256 -1.09176 3.13650 1.07729 2.05147 -0.00346 -2.06266 3.14106 0.00290 -0.00101 -3.13917 -3.13694 0.00448 0.00513 -3.13663 -1.03925 -3.13754 1.04786 2.10190 0.00362 -2.09417 -3.13332 0.00439 0.06143 -3.08405 -0.08396 3.07337 3.00437 -0.12149 1.06426 -3.12689 -1.05966 -3.06391 -0.97188 1.09535 -1.01583 1.07620 -3.13975 1.06323 -3.13728 -1.05100 -1.07221 1.01046 3.09674 3.12578 -1.07473 1.01154 -1.08682 3.10961 1.01541 1.07503 -1.01172 -3.10592 -3.11967 1.07676 -1.01744 0.00386 -3.12918 -3.13361 0.01653 3.13354 -0.00787 -0.01645 3.12532 0.00000 -0.00003 -0.00004 -0.00002 -0.00006 -0.00004 -0.00005 -0.00006 0.00001 -0.00002 -0.00004 0.00003 0.00004 -0.00007 0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 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 0.00001 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00008 0.00006 -0.00008 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00002 0.00003 0.00009 -0.00005 0.00008 -0.00007 0.00001 0.00000 0.00001 0.00009 0.00009 -0.00001 0.00008 -0.00010 -0.00003 -0.00006 -0.00011 0.00000 0.00020 0.00012 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00005 0.00003 -0.00001 -0.00004 -0.00006 -0.00005 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00009 -0.00003 -0.00016 0.00007 0.00008 -0.00015 -0.00007 0.00006 0.00002 0.00024 0.00003 -0.00028 0.00008 -0.00004 0.00004 -0.00009 0.00006 -0.00005 0.00017 -0.00015 0.00027 -0.00017 -0.00008 -0.00004 0.00005 -0.00004 0.00002 -0.00001 0.00004 -0.00007 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00011 -0.00014 0.00003 -0.00006 0.00001 0.00005 -0.00010 -0.00001 0.00012 0.00002 -0.00001 -0.00001 -0.00012 0.00003 0.00008 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00092 0.00113 0.00112 0.00166 0.00187 0.00187 -0.00114 -0.00061 -0.00189 -0.00136 0.00023 0.00002 -0.00026 -0.00046 -0.00053 -0.00015 -0.00007 0.00030 0.00040 0.00040 0.00044 -0.00005 -0.00005 -0.00002 0.00006 -0.00033 0.00005 -0.00034 -0.00141 0.00087 -0.00140 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-0.00012 -0.00005 -0.00016 -0.00120 0.00007 -0.00097 -0.00245 0.00172 -0.00268 0.00149 0.00016 0.00004 0.00002 0.00038 0.00025 0.00023 -0.00184 -0.00164 -0.00254 -0.00234 0.00040 0.00065 0.00110 0.00136 -0.00072 -0.00075 -0.00064 -0.00081 -0.00085 -0.00073 -0.00088 -0.00091 -0.00079 0.00079 0.00081 0.00076 0.00091 0.00092 0.00087 0.00095 0.00096 0.00091 0.00079 0.00081 0.00080 0.00077 0.00080 0.00079 0.00080 0.00082 0.00081 0.00043 0.00088 0.00021 0.00066 0.00315 -0.00128 0.00270 -0.00172 2.39368 2.38406 2.39425 2.78607 2.62693 1.92874 2.66571 2.70267 2.78828 2.63448 2.74112 2.79562 2.65630 2.69404 1.92820 2.93372 2.92122 2.92092 2.09400 2.08598 2.09351 2.09422 2.08827 2.09112 2.09329 2.08800 2.08918 2.61214 2.73469 2.05487 2.09181 2.08010 2.09091 2.08330 2.07839 2.08342 2.10399 2.06039 2.11060 2.12138 2.13691 2.02489 2.18023 2.03388 2.06907 2.20919 2.03450 2.03838 1.95198 1.90578 1.87003 1.94028 1.89960 1.89398 1.99555 1.86734 1.88821 1.90721 1.91384 1.88858 1.93594 1.93346 1.95302 1.87664 1.89123 1.87054 1.93831 1.93438 1.94363 1.87813 1.88554 1.88130 1.99503 2.10958 2.17857 2.11162 2.14309 2.02847 2.15135 2.16669 1.96503 2.11699 2.09892 2.06724 2.09014 2.18337 2.00967 1.94822 1.85837 1.94647 1.88658 1.93021 1.89068 1.92291 1.86442 1.92346 1.93108 1.89192 1.93033 1.57075 -0.54342 -2.57459 -1.43476 2.73425 0.70309 -0.00620 3.11958 2.99536 -0.16205 -3.14071 0.00440 0.00207 -3.13601 3.13673 -0.00721 -0.00598 3.13327 -1.09113 3.13690 1.07776 2.05158 -0.00357 -2.06271 3.14090 0.00170 -0.00094 -3.14014 -3.13939 0.00620 0.00245 -3.13514 -1.03908 -3.13749 1.04787 2.10228 0.00387 -2.09395 -3.13516 0.00275 0.05889 -3.08639 -0.08356 3.07401 3.00548 -0.12014 1.06354 -3.12765 -1.06030 -3.06472 -0.97273 1.09462 -1.01671 1.07529 -3.14055 1.06402 -3.13647 -1.05024 -1.07130 1.01139 3.09761 3.12672 -1.07377 1.01246 -1.08604 3.11042 1.01621 1.07581 -1.01092 -3.10513 -3.11887 1.07759 -1.01663 0.00428 -3.12830 -3.13340 0.01720 3.13669 -0.00915 -0.01375 3.12359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000026 0.005916 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143608e-06 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 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 15 15 17 17 17 18 18 18 13 14 16 9 14 28 12 13 17 13 16 18 12 14 29 9 10 11 19 20 21 22 23 24 25 26 27 15 16 30 31 32 33 34 35 36 1.2666 1.2616 1.267 1.4743 1.3901 1.0207 1.4107 1.4302 1.4755 1.3942 1.4506 1.4793 1.4056 1.4258 1.0203 1.5524 1.5459 1.5457 1.1081 1.1038 1.1078 1.1083 1.1051 1.1066 1.1078 1.105 1.1056 1.3823 1.4472 1.0874 1.107 1.1007 1.1065 1.1024 1.0998 1.1025 -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 = -0.0001|-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 = -0.0001|-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 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 14 12 12 13 13 13 16 12 12 14 9 9 9 10 10 11 4 4 4 8 8 20 8 8 8 22 22 23 8 8 8 25 25 26 5 5 7 1 1 5 2 2 4 12 12 16 3 3 6 5 5 5 31 31 32 6 6 6 34 34 35 4 4 4 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 28 28 13 17 17 16 18 18 14 29 29 10 11 19 11 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 15 15 5 6 6 4 7 7 16 30 30 6 15 15 31 32 33 32 33 33 34 35 36 35 36 36 120.5631 118.0521 120.9176 121.5528 122.4407 116.0064 124.9276 116.5315 118.5409 126.5798 116.5658 116.7892 111.8359 109.1988 107.1421 111.173 108.8351 108.5193 114.3366 106.992 108.1935 109.2751 109.6486 108.2049 110.9219 110.7792 111.8992 107.5223 108.3578 107.1763 111.0568 110.8335 111.3606 107.6098 108.0338 107.7894 114.3061 120.8667 124.8269 120.9977 122.7888 116.2132 123.2689 124.1405 112.5841 121.2983 120.2702 118.4297 119.7596 125.1013 115.1392 111.6346 106.4741 111.5279 108.0795 110.5921 108.3313 110.1786 106.825 110.2125 110.6342 108.4005 110.5949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 14 14 14 28 28 28 9 9 28 28 13 13 17 17 12 12 17 17 12 12 12 13 13 13 16 16 18 18 13 13 18 18 13 13 13 16 16 16 14 14 29 29 12 12 29 29 10 10 10 11 11 11 19 19 19 9 9 9 11 11 11 19 19 19 9 9 9 10 10 10 19 19 19 5 5 7 7 12 12 30 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 8 20 21 8 20 21 2 7 2 7 7 15 7 15 1 6 1 6 31 32 33 31 32 33 1 5 1 5 3 15 3 15 34 35 36 34 35 36 5 15 5 15 2 4 2 4 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 16 30 16 30 3 6 3 90.0263 -31.108 -147.4865 -82.2027 156.6631 40.2846 -0.3697 178.7383 171.6349 -9.2572 -179.9695 0.2432 0.1292 -179.658 179.7683 -0.4246 -0.3244 179.4827 -62.5531 179.7084 61.7244 117.5406 -0.198 -118.1819 179.9693 0.166 -0.0576 -179.8609 -179.7336 0.2568 0.2938 -179.7158 -59.5446 -179.7676 60.0378 120.4303 0.2073 -119.9873 -179.5262 0.2513 3.5197 -176.7028 -4.8103 176.0909 172.1378 -6.961 60.9775 -179.1577 -60.7143 -175.5493 -55.6845 62.7589 -58.2028 61.662 -179.8946 60.9185 -179.753 -60.2181 -61.4332 57.8953 177.4302 179.0938 -61.5777 57.9572 -62.2704 178.1676 58.1788 61.5948 -57.9671 -177.956 -178.7441 61.694 -58.2949 0.2209 -179.2889 -179.5428 0.9473 179.5387 -0.4512 -0.9427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 236.14269999999988 AuxInfo=1/0/N:10,11,17,18,15,9,8,12,16,14,13,4,7,5,6,3,2,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s5s7;s1s5s6;s2s4s7;s12;s3s6s15;s5;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s7;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.465464 0.000000 4.606045 4.728504 0.000000 7.068827 2.318446 6.666948 0.000000 2.300006 4.295079 4.079483 4.775189 0.000000 2.321793 5.203457 2.284937 6.511204 2.423035 0.000000 4.711561 2.338504 4.845159 2.378795 2.411901 4.227561 0.000000 9.040029 3.518281 7.860000 2.534599 6.787488 8.183845 4.464493 0.000000 8.456374 2.799346 7.478844 1.488550 6.156632 7.677800 3.745946 1.547696 0.000000 9.339342 4.660496 8.794728 3.102738 7.154016 8.809103 4.946409 1.531660 2.545077 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5.104057 6.115212 4.495835 2.146336 4.384130 2.811178 6.933166 5.935777 6.956862 8.351038 2.884165 3.199684 4.105241 4.181406 4.865028 1.106975 5.587674 6.907257 6.302857 6.218192 7.220454 7.858419 6.114482 8.618642 9.128329 8.597294 4.084127 2.146825 4.951093 0.000000 2.155333 6.150392 5.963427 5.837434 2.075976 3.816098 3.853933 8.095104 7.311565 8.002494 9.587614 3.393931 2.425651 5.271377 4.504455 4.740111 1.100709 4.729836 7.902236 7.700548 7.719988 8.390034 8.766986 7.040308 9.966260 10.248991 9.866082 5.433077 3.390947 5.482378 1.786958 0.000000 3.489019 5.117091 6.103291 4.445821 2.144633 4.380678 2.800549 6.516384 5.896602 6.287320 8.040048 2.876849 3.202275 4.089467 4.172702 4.856031 1.106473 5.586098 6.358107 6.439950 6.326305 6.698119 7.017235 5.290593 8.421826 8.638546 8.428419 3.945228 2.183342 4.945332 1.819687 1.789394 0.000000 2.730005 7.277634 3.555303 8.419712 4.076856 2.128132 6.113573 10.442621 9.686726 10.908827 11.745373 4.753937 2.735037 7.206895 4.438054 3.247550 5.082312 1.102438 9.870134 9.568775 10.406428 11.578798 11.570987 10.132949 12.398403 12.370751 11.621827 8.572265 6.469634 5.347779 5.624208 4.767147 5.906386 0.000000 3.825711 6.768196 2.240424 8.286789 4.481257 2.083261 6.107993 9.985595 9.412357 10.568903 11.202117 4.709125 3.339024 6.962673 3.937780 2.500594 5.775818 1.099841 9.262211 9.203587 10.269005 11.363809 11.118476 9.873627 11.976102 11.728008 11.001428 8.602903 6.697805 4.631687 6.419726 5.718477 6.416347 1.810966 0.000000 2.736319 7.295662 3.548119 8.399693 4.078421 2.128606 6.114259 10.182984 9.670290 10.507878 11.538433 4.755664 2.739095 7.205221 4.439333 3.245250 5.081465 1.102503 9.508865 9.666196 10.476601 11.271473 11.033132 9.671778 12.272437 12.028614 11.508757 8.512747 6.485166 5.353005 5.905962 4.764432 5.623680 1.788354 1.810589 0.000000 0.9346202 0.1652240 0.1465656 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8837 LenP2D= 28144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.77D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.046776860822 -873.054672342764 -0.007895481942 -873.195830769153 -0.141158426389 -872.410650711204 0.785180057949 -873.559186813028 -1.148536101824 -873.570458154864 -0.011271341836 -873.589648066699 -0.019189911835 -873.591482863466 -0.001834796767 -873.591585081375 -0.000102217909 -873.591603061571 -0.000017980196 -873.591526039412 0.000077022159 -873.591522654854 0.000003384558 -873.591526870675 -0.000004215821 -873.591526871027 -0.000000000352 -873.591526923992 -0.000000052965 -873.591526929459 -0.000000005467 -873.591526929709 -0.000000000250 -873.591526929743 -0.000000000035 -873.591526929720 0.000000000024 -873.591526930 19 8.699494701983e+02 -4.707443155480e+03 1.629847043708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26035498e+00 2.39156755e+00 -3.58430269e-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 36 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052080219 0.041529796 -0.001991759 -0.002366701 -0.066240624 0.005372892 0.010681737 -0.075724402 0.021108814 0.001389525 -0.012858052 0.007164515 -0.004266780 -0.000423879 -0.000622094 0.003542058 0.009070110 -0.002015279 0.003243169 -0.003100154 -0.000833753 0.004243549 -0.004026902 0.000682361 0.003708333 -0.002871359 -0.009198927 -0.001570987 0.000431972 0.004502807 -0.001017220 -0.004737309 0.003528132 -0.001476102 0.018918041 -0.002489836 -0.048144371 -0.037607304 0.001620742 0.001066043 0.072572356 -0.010658695 -0.011705836 -0.031511625 0.005722149 -0.000676513 0.071400015 -0.018572578 0.007572116 0.000625835 0.000436447 -0.000288046 -0.003420261 0.000783554 -0.003822721 0.001604424 -0.005806237 0.002560036 0.009238644 0.003271070 -0.000373152 -0.001110644 0.003897576 -0.004757803 0.001636281 -0.005928929 -0.001318261 -0.000303019 0.004858789 0.006929700 0.006185079 0.000840710 -0.004590623 0.003386985 -0.005443146 -0.002195257 0.000469864 0.005450611 0.002371490 -0.004818760 -0.002087019 0.003123130 0.005168409 -0.001220291 -0.000087511 -0.001875528 0.000427516 0.005608714 0.009534064 -0.001155072 -0.002804351 -0.000575065 -0.002089792 -0.005900006 -0.009775412 0.002001805 -0.003419588 0.000865066 0.001554432 -0.000915929 0.001742675 -0.000478820 -0.005653297 0.004938738 -0.002078977 -0.000768764 0.001661945 -0.000553717 0.075724402 0.017411706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.608894847277 -873.608994901546 -0.000100054268 -873.608992469599 0.000002431947 -873.609038263660 -0.000045794061 -873.609038594869 -0.000000331209 -873.609038449008 0.000000145860 -873.609038760469 -0.000000311461 -873.609038783631 -0.000000023162 -873.609038784244 -0.000000000612 -873.609038784445 -0.000000000201 -873.609038784447 -0.000000000003 -873.609038784 11 8.695198614301e+02 -4.694495001126e+03 1.623505422526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.753228 -18.747999 -18.729413 -14.077121 -14.071571 -14.052313 -14.047865 -10.054093 -10.043017 -10.020014 -10.002285 -9.959092 -9.945714 -9.918010 -9.915494 -9.900871 -9.897647 -9.892789 -0.990148 -0.983309 -0.940502 -0.922842 -0.877813 -0.860151 -0.848106 -0.741853 -0.729821 -0.679873 -0.663894 -0.639378 -0.626926 -0.604868 -0.585888 -0.563569 -0.551783 -0.525733 -0.516571 -0.490520 -0.463668 -0.456864 -0.442474 -0.421487 -0.416461 -0.413858 -0.409599 -0.398081 -0.395480 -0.386731 -0.374525 -0.368726 -0.360294 -0.359494 -0.350914 -0.349152 -0.341525 -0.340275 -0.332782 -0.328565 -0.311171 -0.304660 -0.296333 -0.255374 -0.241409 -0.236266 -0.230892 -0.226570 -0.201484 -0.198539 -0.066387 -0.032045 -0.008322 0.000733 0.048387 0.060294 0.069580 0.072180 0.079498 0.091467 0.096436 0.100401 0.103502 0.111497 0.115353 0.128253 0.137216 0.138907 0.146326 0.149800 0.150799 0.154582 0.167917 0.170460 0.176054 0.182169 0.186882 0.189320 0.190925 0.196260 0.200505 0.212171 0.221743 0.224478 0.235090 0.236604 0.248679 0.253043 0.254984 0.267380 0.280013 0.285488 0.287245 0.292311 0.297745 0.301561 0.302852 0.317188 0.319544 0.325409 0.334412 0.339529 0.345708 0.351659 0.359959 0.362067 0.371614 0.382944 0.392699 0.395353 0.407966 0.421618 0.427353 0.440011 0.457342 0.464475 0.474254 0.480527 0.483121 0.490916 0.514694 0.533293 0.550269 0.562025 0.579196 0.610918 0.626340 0.630008 0.649415 0.677881 0.683853 0.706018 0.744490 0.757222 0.770930 0.785184 0.788267 0.793642 0.810472 0.816292 0.834032 0.845019 0.867816 0.881611 0.896747 0.916545 0.932427 0.940428 0.945563 0.946928 0.953189 0.990250 1.003138 1.031774 1.038626 1.040856 1.050454 1.078524 1.081137 1.093366 1.107769 1.111115 1.117442 1.131503 1.146896 1.167398 1.177162 1.198380 1.231725 1.287446 1.290733 1.318750 1.373103 1.399900 1.423108 1.458892 1.507664 1.674091 1.689080 1.731543 22.300490 22.372027 22.411781 22.475175 22.530106 22.532698 22.571165 22.596362 22.620945 22.654950 22.708749 31.439724 31.472719 31.489108 31.512675 41.537504 41.546911 41.575490 29.117332 29.117576 29.117482 22.045535 22.044699 22.044951 22.046005 15.960044 15.958740 15.958274 15.957221 15.956744 15.958682 15.957050 15.959678 15.952299 15.957286 15.957163 2.197622 2.331209 2.514274 2.167442 2.237514 2.176079 2.072691 1.506148 1.555831 1.646698 1.679177 1.603807 1.358522 1.615304 1.821455 1.683686 1.500912 1.532430 1.473952 1.495425 1.578947 1.108716 1.413385 1.206825 1.116884 1.105021 1.658706 1.263705 1.177801 1.906384 2.214559 1.252876 1.543462 1.216301 1.627294 1.395207 1.444990 1.234486 1.822859 1.423114 1.424737 1.275889 1.134087 2.001329 2.330597 2.212919 2.173170 2.044472 2.446419 1.767851 2.033733 2.212049 2.312469 1.325868 1.538371 1.667772 2.092398 1.716426 1.266339 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85920 0.97093 0.86197 1.15823 1.13740 1.08803 0.33818 0.32739 0.40890 1.13251 0.85919 0.97288 0.85855 1.30257 1.01816 1.06498 0.43868 0.22152 0.39497 1.13252 0.85917 0.97374 0.85998 1.28148 1.05660 1.03666 0.42969 0.26012 0.37578 1.15912 0.83122 0.81907 0.71170 0.95498 0.96606 1.19696 0.13704 0.14428 0.49430 1.15914 0.83110 0.81773 0.72238 0.96268 0.96653 1.16609 0.11060 0.10592 0.41168 1.15925 0.83098 0.82904 0.71035 0.97929 0.96970 1.12573 0.13334 0.06497 0.40311 1.15907 0.83120 0.81689 0.74670 0.96054 1.00003 1.17609 0.15014 0.19678 0.46425 1.17436 0.81420 0.72834 0.52837 0.87545 0.86452 0.86543 0.05520 0.03578 0.09083 1.17435 0.81421 0.73407 0.63485 0.78312 0.93070 0.91182 0.05105 0.20870 0.13185 1.17427 0.81434 0.72501 0.69068 0.91186 0.87428 0.91458 0.23013 0.15016 0.22370 1.17426 0.81434 0.72444 0.69628 0.87711 0.90699 0.91927 0.15620 0.20153 0.22382 1.17441 0.81419 0.77606 0.19375 0.79564 0.91651 0.83188 -0.07467 -0.06630 0.17556 1.17443 0.81440 0.78911 0.14122 0.84170 0.86427 0.80245 0.09092 0.08942 0.16022 1.17447 0.81443 0.79239 0.11253 0.84410 0.86030 0.79025 0.11017 0.04738 0.14775 1.17419 0.81416 0.73974 0.55406 0.92109 0.91005 0.85291 0.08259 0.10597 0.23569 1.17454 0.81401 0.79055 0.23688 0.89263 0.82965 0.76863 0.07201 0.05151 0.16739 1.17421 0.81436 0.72934 0.73130 0.98834 0.78057 0.93334 0.24755 0.10368 0.17613 1.17423 0.81435 0.73547 0.70169 0.75135 0.98720 0.95444 0.07443 0.19797 0.21102 0.51442 0.24584 0.50919 0.23493 0.51372 0.27427 0.50965 0.28900 0.51026 0.25978 0.51204 0.28110 0.50963 0.28964 0.51021 0.26917 0.51046 0.26457 0.49855 0.21192 0.49718 0.18007 0.49685 0.18112 0.50982 0.25693 0.49706 0.19512 0.50968 0.25608 0.50888 0.24519 0.50262 0.22350 0.50891 0.24548 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 36 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282730 -0.264011 -0.265732 -0.414729 -0.253856 -0.205746 -0.501684 -0.032480 -0.374740 -0.709014 -0.694223 0.462975 0.231856 0.306226 -0.390457 0.202203 -0.678821 -0.602152 0.239743 0.255874 0.212006 0.201347 0.229952 0.206853 0.200728 0.220618 0.224968 0.289530 0.322750 0.322030 0.233252 0.307814 0.234239 0.245930 0.273876 0.245605 0.00000 -2.37135659e+00 2.57859939e+00 -7.51070238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0274 6.5541 -1.9090 9.1066 -106.3237 -117.1588 -107.1441 -5.0953 0.5248 -0.6540 3.8851 -6.9499 3.0647 -5.0953 0.5248 -0.6540 -47.0581 35.2443 -10.0335 -35.3282 -25.2206 -2.7539 11.4189 1.7078 -22.4293 14.2799 -7780.7236 -1300.3323 -368.8644 -213.0193 43.1456 58.0815 108.8205 -25.9725 98.1702 -1735.6198 -1355.4518 -271.0594 43.2773 -26.1309 9.5019 0 -873.6090388 9.178E-9 5.463E-5 2.8885076,-5.1670704,2.2785628,-3.7882043,0.3901502,-0.4862657 C01 [X(C11H18N4O3)] -2.3713566 2.5785994 -0.7510702 @ -0.000015937 0.000010504 -0.000052725 -0.000017672 0.000029946 -0.000034206 0.000003992 -0.000009776 -0.000165359 0.000055041 0.000001172 0.000018951 0.000043137 -0.000033068 -0.000063578 -0.000012780 -0.000072583 -0.000122993 -0.000094056 -0.000042603 -0.000042707 0.000000675 0.000051606 0.000024334 0.000008574 0.000001885 -0.000028011 -0.000006939 -0.000007043 -0.000016505 0.000005934 0.000004311 -0.000025119 0.000060132 0.000001907 -0.000020391 -0.000063226 -0.000042357 0.000143409 0.000027783 0.000033165 0.000041111 0.000099659 -0.000043294 -0.000025773 -0.000089198 0.000160121 0.000362857 -0.000031865 0.000027762 -0.000075233 0.000066053 -0.000012313 -0.000006680 -0.000001297 -0.000022225 0.000014331 0.000011219 -0.000003250 0.000001353 -0.000002669 0.000002983 -0.000020849 0.000007904 -0.000016983 0.000023073 0.000010070 -0.000001161 -0.000015816 -0.000030390 -0.000019779 0.000002400 0.000013707 -0.000010495 0.000007744 0.000003522 -0.000000602 -0.000015515 -0.000006173 0.000015934 0.000006178 -0.000018219 -0.000038016 -0.000012197 -0.000003654 0.000031481 0.000045968 -0.000026190 -0.000008457 -0.000039110 -0.000003417 -0.000031908 0.000032981 0.000015493 0.000015874 0.000032685 0.000019700 0.000002447 0.000013587 -0.000004123 0.000015721 0.000004548 -0.000011545 0.000003782 0.000007232 -0.000013244 0.000005311 0.000000027 236.14269999999988 AuxInfo=1/0/N:10,11,17,18,15,9,8,12,16,14,13,4,7,5,6,3,2,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s5s7;s1s5s6;s2s4s7;s12;s3s6s15;s5;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s7;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000208131 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:10,11,17,18,15,9,8,12,16,14,13,4,7,5,6,3,2,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s5s7;s1s5s6;s2s4s7;s12;s3s6s15;s5;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s7;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10504.inp" -scrdir="/scratch/" chk=000208131-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 000208131 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000345 0.000083 0.088715 0.028362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.652585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.8606970773 216 504 216 68 68 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 36 36 36 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 0 236.14269999999988 AuxInfo=1/0/N:10,11,17,18,15,9,8,12,16,14,13,4,7,5,6,3,2,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s5s7;s1s5s6;s2s4s7;s12;s3s6s15;s5;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s7;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598210 0.000000 4.689225 4.876588 0.000000 7.011410 2.334120 6.739260 0.000000 2.348591 4.356170 4.123496 4.678959 0.000000 2.336818 5.311475 2.352412 6.466987 2.398096 0.000000 4.714054 2.375568 4.875612 2.342573 2.366092 4.184793 0.000000 9.168821 3.540974 8.183077 2.543649 6.862257 8.371624 4.582441 0.000000 8.437990 2.840008 7.664353 1.474338 6.093073 7.715102 3.729379 1.552436 0.000000 9.303740 4.610682 8.967260 3.077909 7.096690 8.834212 4.987370 1.545898 2.566154 0.000000 10.621550 4.579266 9.268116 3.868487 8.297246 9.692589 5.980418 1.545703 2.525363 2.550511 0.000000 3.631979 2.974066 3.645871 3.692882 1.410735 2.784718 1.405629 5.755670 4.996913 6.213803 7.121724 0.000000 1.266632 5.403859 3.648519 6.046708 1.430237 1.394177 3.707325 8.145502 7.423790 8.416823 9.558983 2.479394 0.000000 6.076215 1.261564 5.354658 1.390134 3.735051 5.227980 1.425773 3.375341 2.488064 4.103583 4.667697 2.529286 4.992061 0.000000 4.134942 2.892577 2.410071 4.404110 2.429347 2.445899 2.470975 6.125567 5.475525 6.814653 7.352389 1.382272 2.868504 3.044743 0.000000 3.681421 4.275259 1.266957 5.840978 2.857995 1.450587 3.786756 7.522465 6.919601 8.181746 8.731300 2.466515 2.522640 4.490296 1.447249 0.000000 2.740078 5.115353 5.597339 4.740515 1.475470 3.727256 2.781020 7.019405 6.214461 6.989552 8.501514 2.529886 2.464382 4.187680 3.793322 4.332796 0.000000 2.753101 6.699363 2.793417 7.944560 3.743446 1.479337 5.662847 9.802669 9.177850 10.262950 11.105049 4.263986 2.444325 6.692630 3.807333 2.518574 4.908234 0.000000 8.755487 3.060612 7.410221 2.758611 6.496447 7.769243 4.334450 1.108073 2.156832 2.173401 2.169113 5.320630 7.679380 3.138543 5.508638 6.840449 6.844835 9.153307 0.000000 8.615504 2.475742 7.323996 2.084059 6.278866 7.648180 3.950541 2.181707 1.103829 3.513406 2.717127 5.057274 7.523915 2.579215 5.299959 6.710246 6.603501 9.075514 2.488441 0.000000 9.031831 3.815634 8.594106 2.102590 6.716818 8.500620 4.400220 2.189504 1.107827 2.816503 2.783125 5.740731 8.093990 3.324353 6.349488 7.794611 6.644787 9.973716 3.080349 1.791591 0.000000 9.862544 5.305080 9.803143 3.456324 7.659596 9.551742 5.533518 2.200374 2.836172 1.108264 2.823449 6.852033 9.033891 4.691394 7.563914 8.961632 7.389917 11.003579 3.103174 3.833713 2.634508 0.000000 9.993925 5.339960 9.499870 4.086094 7.849084 9.467482 5.836789 2.196175 3.528327 1.105095 2.791646 6.966852 9.108806 4.966562 7.474582 8.784871 7.787721 10.854411 2.531021 4.355554 3.827362 1.785206 0.000000 8.387137 4.418708 8.430795 2.784262 6.256935 8.078075 4.319505 2.211449 2.844759 1.106615 3.524706 5.509117 7.567635 3.705962 6.236093 7.559073 6.065761 9.492627 2.525287 3.852178 3.199851 1.795930 1.779919 0.000000 11.158503 5.276366 10.088665 4.200834 8.822927 10.379254 6.474616 2.201532 2.798382 2.826531 1.107759 7.714286 10.144480 5.209833 8.069111 9.483960 8.883467 11.821124 3.100745 3.090014 2.598195 2.647657 3.165380 3.854522 0.000000 11.243452 5.312387 9.786998 4.716808 8.960247 10.281137 6.713874 2.196581 3.498717 2.792938 1.104951 7.795671 10.184239 5.446784 7.972786 9.303912 9.182708 11.661846 2.527531 3.735883 3.803003 3.163631 2.578236 3.806769 1.785681 0.000000 10.738509 4.351608 8.965486 4.135703 8.413023 9.614833 6.104666 2.203722 2.768383 3.519747 1.105579 7.144160 9.613040 4.705565 7.201659 8.543134 8.769938 10.994615 2.513682 2.495955 3.136603 3.846156 3.804561 4.384486 1.791013 1.785966 0.000000 6.869819 3.240583 7.258758 1.020669 4.623517 6.667952 2.507255 3.032442 2.151926 3.062646 4.404585 3.905512 6.043621 2.105297 4.862909 6.247689 4.372191 8.140363 3.384379 2.975949 2.400771 3.264586 4.103048 2.539604 4.589172 5.192862 4.856428 0.000000 4.696070 3.245167 5.706733 2.451568 2.471843 4.670289 1.020327 4.823461 3.923900 4.968128 6.262668 2.073569 3.901537 2.094096 3.349276 4.539659 2.293430 6.114108 4.761044 4.347352 4.385554 5.362388 5.871260 4.201694 6.621400 7.011938 6.521273 2.194444 0.000000 5.222210 2.184664 2.694694 4.147443 3.415691 3.436891 2.741616 5.563038 4.976777 6.447282 6.652906 2.146694 3.955796 2.765006 1.087354 2.185236 4.674145 4.692776 4.884245 4.644791 5.921699 7.234136 7.071220 6.025229 7.424270 7.260892 6.389436 4.804706 3.742459 0.000000 3.479865 5.104057 6.115212 4.495835 2.146336 4.384131 2.811178 6.933166 5.935777 6.956862 8.351038 2.884165 3.199683 4.105241 4.181406 4.865028 1.106975 5.587674 6.907257 6.302857 6.218192 7.220454 7.858419 6.114482 8.618642 9.128329 8.597294 4.084127 2.146825 4.951093 0.000000 2.155332 6.150391 5.963427 5.837434 2.075976 3.816098 3.853933 8.095104 7.311565 8.002494 9.587614 3.393931 2.425651 5.271377 4.504454 4.740111 1.100709 4.729836 7.902236 7.700548 7.719989 8.390034 8.766985 7.040308 9.966260 10.248991 9.866082 5.433077 3.390946 5.482377 1.786958 0.000000 3.489019 5.117091 6.103291 4.445820 2.144634 4.380679 2.800549 6.516383 5.896602 6.287320 8.040048 2.876850 3.202276 4.089467 4.172702 4.856032 1.106474 5.586098 6.358107 6.439950 6.326305 6.698119 7.017234 5.290593 8.421826 8.638546 8.428419 3.945228 2.183341 4.945332 1.819687 1.789395 0.000000 2.730005 7.277634 3.555302 8.419711 4.076855 2.128131 6.113572 10.442620 9.686725 10.908826 11.745372 4.753936 2.735036 7.206894 4.438054 3.247549 5.082312 1.102439 9.870134 9.568775 10.406428 11.578798 11.570986 10.132949 12.398403 12.370750 11.621827 8.572264 6.469633 5.347779 5.624207 4.767146 5.906386 0.000000 3.825711 6.768195 2.240423 8.286789 4.481257 2.083261 6.107993 9.985594 9.412357 10.568902 11.202117 4.709125 3.339024 6.962672 3.937780 2.500593 5.775818 1.099841 9.262211 9.203587 10.269004 11.363809 11.118476 9.873627 11.976102 11.728008 11.001428 8.602902 6.697804 4.631687 6.419726 5.718477 6.416347 1.810966 0.000000 2.736319 7.295661 3.548119 8.399693 4.078421 2.128606 6.114259 10.182984 9.670290 10.507878 11.538433 4.755664 2.739095 7.205221 4.439332 3.245250 5.081465 1.102503 9.508865 9.666196 10.476601 11.271473 11.033132 9.671778 12.272437 12.028614 11.508758 8.512747 6.485166 5.353005 5.905962 4.764432 5.623680 1.788354 1.810589 0.000000 C11H18N4O3 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 0 236.14269999999988 AuxInfo=1/0/N:10,11,17,18,15,9,8,12,16,14,13,4,7,5,6,3,2,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s8;s5s7;s1s5s6;s2s4s7;s12;s3s6s15;s5;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s7;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9346202 0.1652240 0.1465656 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= 10440 NPrTT= 53082 LenC2= 8837 LenP2D= 28144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.77D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.043846905592 -872.960247589049 0.083599316543 -873.096443010994 -0.136195421946 -870.618399184997 2.478043825998 -873.308501246302 -2.690102061305 -873.383125207265 -0.074623960963 -873.452861675700 -0.069736468435 -873.587992177636 -0.135130501937 -873.604383357540 -0.016391179904 -873.608180196617 -0.003796839077 -873.608855901985 -0.000675705368 -873.608904823327 -0.000048921342 -873.608909617814 -0.000004794487 -873.608982814279 -0.000073196466 -873.608982807333 0.000000006946 -873.608983156336 -0.000000349003 -873.608983277602 -0.000000121267 -873.608983307131 -0.000000029528 -873.608983310288 -0.000000003158 -873.608983310420 -0.000000000131 -873.608983310462 -0.000000000042 -873.608983310491 -0.000000000030 -873.608983310 22 8.695202685032e+02 -4.694496035722e+03 1.623506086831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754472. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.71D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.07D+02 2.54D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.99D-01 8.78D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.52D-04 1.45D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.54D-08 1.99D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.31D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.10D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 510 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.390 -10.324 171.027 9.809 -1.229 98.206 329.317 -32.406 386.749 23.492 -8.792 153.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2234.700S 2017-11-10T13:37:22.000+01:00 -18.75322 -18.74799 -18.72940 -14.07712 -14.07157 -14.05230 -14.04787 -10.05409 -10.04301 -10.02000 -10.00227 -9.95909 -9.94571 -9.91801 -9.91549 -9.90085 -9.89763 -9.89278 -0.99014 -0.98330 -0.94050 -0.92284 -0.87781 -0.86015 -0.84810 -0.74185 -0.72982 -0.67987 -0.66389 -0.63937 -0.62692 -0.60486 -0.58588 -0.56357 -0.55178 -0.52573 -0.51657 -0.49052 -0.46366 -0.45686 -0.44247 -0.42148 -0.41646 -0.41385 -0.40959 -0.39808 -0.39547 -0.38673 -0.37452 -0.36872 -0.36029 -0.35949 -0.35091 -0.34915 -0.34152 -0.34027 -0.33278 -0.32856 -0.31117 -0.30466 -0.29633 -0.25537 -0.24140 -0.23626 -0.23089 -0.22656 -0.20148 -0.19853 -0.06638 -0.03203 -0.00832 0.00073 0.04839 0.06031 0.06959 0.07220 0.07952 0.09148 0.09645 0.10041 0.10350 0.11150 0.11535 0.12826 0.13724 0.13891 0.14634 0.14985 0.15082 0.15459 0.16793 0.17047 0.17608 0.18225 0.18688 0.18934 0.19098 0.19627 0.20052 0.21218 0.22175 0.22449 0.23512 0.23662 0.24875 0.25304 0.25502 0.26740 0.28006 0.28550 0.28724 0.29242 0.29779 0.30167 0.30288 0.31725 0.31959 0.32548 0.33446 0.33954 0.34570 0.35167 0.35999 0.36206 0.37158 0.38295 0.39272 0.39537 0.40793 0.42161 0.42736 0.44000 0.45735 0.46450 0.47427 0.48056 0.48311 0.49093 0.51468 0.53331 0.55029 0.56203 0.57919 0.61094 0.62637 0.63001 0.64943 0.67790 0.68385 0.70603 0.74450 0.75720 0.77096 0.78519 0.78830 0.79367 0.81050 0.81629 0.83409 0.84502 0.86783 0.88161 0.89679 0.91660 0.93247 0.94043 0.94557 0.94693 0.95326 0.99027 1.00313 1.03178 1.03864 1.04088 1.05045 1.07856 1.08116 1.09339 1.10780 1.11112 1.11744 1.13151 1.14691 1.16741 1.17718 1.19839 1.23171 1.28744 1.29074 1.31883 1.37315 1.39989 1.42312 1.45891 1.50762 1.67411 1.68908 1.73153 22.30050 22.37204 22.41179 22.47518 22.53012 22.53271 22.57117 22.59637 22.62096 22.65496 22.70876 31.43972 31.47272 31.48911 31.51268 41.53752 41.54692 41.57550 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 36 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282759 -0.264067 -0.265721 -0.414760 -0.254131 -0.205945 -0.501643 -0.032308 -0.374695 -0.708954 -0.694267 0.463147 0.232231 0.306319 -0.390630 0.202282 -0.678729 -0.602120 0.239695 0.255857 0.211977 0.201312 0.229918 0.206823 0.200715 0.220601 0.224958 0.289515 0.322753 0.321991 0.233232 0.307800 0.234212 0.245919 0.273881 0.245591 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 O O O N N N N C C C C C C C C C C C -0.282759 -0.264067 -0.265721 -0.125245 -0.254131 -0.205945 -0.178890 0.207387 0.093139 -0.070901 -0.047992 0.463147 0.232231 0.306319 -0.068639 0.202282 0.096515 0.163271 0.00000 -2.36191240e+00 2.68917558e+00 -1.61065225e-01 2.29389703e+02 -1.03236126e+01 1.71027359e+02 9.80864292e+00 -1.22922070e+00 9.82061518e+01 -17.2409 -6.8731 -0.6522 -0.0001 0.0005 0.0008 7.1618 26.5443 43.5641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2694 26.1933 43.5431 52.0046 65.7461 88.3191 103.5560 112.8993 119.1215 181.5798 196.2170 209.0747 220.5223 232.8681 244.2870 257.6287 266.0967 308.7166 314.5083 323.7244 348.2466 370.8735 384.4827 404.9541 415.0771 462.0714 481.4140 536.0259 542.8499 612.5934 634.7551 654.1343 684.4165 704.8380 710.6008 727.2544 749.2531 813.7996 855.5080 872.8508 886.3861 915.9375 935.8551 949.2627 964.7329 991.0127 1038.3410 1082.5225 1120.5320 1130.9722 1133.9048 1150.0540 1168.8357 1177.6951 1180.6227 1208.7289 1230.7821 1244.0469 1257.4863 1265.0183 1305.3488 1331.9490 1339.5298 1352.4792 1364.6734 1377.4030 1397.9830 1421.7477 1432.9412 1443.5763 1466.4415 1471.0338 1475.1930 1476.4058 1478.6528 1482.3968 1487.3075 1490.5784 1508.0238 1512.0422 1577.3017 1634.3064 1652.3134 1667.9434 2964.0901 2966.9056 2971.9744 2988.3012 3002.8668 3009.2905 3050.1684 3055.3283 3065.3835 3069.2239 3077.2592 3079.2425 3101.1196 3106.4351 3136.2659 3236.1432 3546.4978 3556.1340 3.5934 4.4240 4.8850 2.8147 5.3088 3.3194 1.1822 3.9861 3.0229 3.3750 1.0788 1.9824 3.5089 1.5045 1.5118 2.2806 2.9668 3.8499 3.9742 2.9551 1.5939 2.6412 4.9575 5.0599 1.8915 5.7086 5.6232 1.4834 3.2720 4.8978 8.0118 5.7104 5.3245 5.1805 7.6554 7.6279 4.8162 2.6630 1.3836 1.8722 3.1218 1.2271 2.1861 1.5414 2.0266 2.4996 3.4573 3.9300 1.2887 1.3090 2.3541 1.9203 2.3550 1.8240 2.8461 2.1354 3.4188 3.3651 2.4464 1.3208 1.2615 3.0077 1.3748 2.4024 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