Gaussian 09 GINC-KIMIK2070 CBGUSER 000131529 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:21,17,15,12,13,16,19,20,11,14,7,8,18,10,9,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:33OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s1s7;;s7s11;s8;s6s13;s10;s9;s11s15;s3s14s16;s2s11;s4s6;s20;s12;s13;s16;s15;s17;s19;s19;s6;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12099.inp" -scrdir="/scratch/" chk=000131529.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 000131529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 12 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 15.9949146 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 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 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 15 15 16 16 17 19 19 20 21 21 21 9 10 19 33 18 20 7 8 14 20 29 10 12 9 13 16 15 12 17 19 22 14 23 18 17 25 18 24 26 27 28 21 30 31 32 1.386 1.3742 1.4221 0.9724 1.2268 1.2289 1.4045 1.2978 1.3647 1.3858 1.0168 1.3998 1.3988 1.4868 1.4819 1.3357 1.3959 1.3963 1.3941 1.4919 1.088 1.3363 1.0766 1.4828 1.3933 1.0863 1.478 1.0852 1.0867 1.0951 1.0955 1.5063 1.0936 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 19 7 14 14 20 5 5 10 5 5 9 1 1 8 1 1 7 12 12 17 7 7 11 8 8 14 6 6 13 10 10 17 9 9 18 11 11 15 3 3 14 2 2 2 11 11 27 4 4 6 20 20 20 30 30 31 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 10 33 8 20 29 29 10 12 12 9 13 13 8 16 16 7 15 15 17 19 19 11 22 22 14 23 23 13 18 18 17 25 25 18 24 24 15 26 26 14 16 16 11 27 28 27 28 28 6 21 21 30 31 32 31 32 32 117.068 108.2842 116.9332 123.6001 117.2375 119.1623 121.9602 119.2508 118.789 123.0916 119.7175 117.1909 119.0092 120.225 120.7658 121.9378 117.125 120.9372 120.1311 119.9317 119.9372 120.4775 119.5601 119.9623 121.8043 110.4134 127.7819 121.6585 117.3956 120.9459 119.6844 120.5723 119.7433 122.008 120.9982 116.9938 119.9808 120.698 119.3212 122.2002 120.5147 117.2851 109.3824 108.5528 108.7561 111.4169 111.4786 107.162 126.1448 121.5066 112.3327 109.6391 109.3791 110.4814 109.3065 108.557 109.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 33 33 33 8 8 7 7 20 20 29 29 14 14 29 29 5 5 12 12 5 5 10 10 5 5 13 13 5 5 9 9 1 1 8 8 1 1 7 7 17 17 19 19 12 12 19 19 12 12 12 17 17 17 8 8 23 23 6 6 13 13 10 10 25 25 9 9 24 24 4 4 4 6 6 6 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 9 9 10 10 19 19 19 7 7 8 8 14 14 14 14 20 20 20 20 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 15 15 15 15 12 12 12 12 17 17 17 17 19 19 19 19 19 19 14 14 14 14 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 8 16 7 15 11 27 28 10 12 9 13 13 18 13 18 4 21 4 21 1 15 1 15 11 22 11 22 1 16 1 16 14 23 14 23 18 24 18 24 17 25 17 25 7 22 7 22 15 26 15 26 2 27 28 2 27 28 6 18 6 18 3 16 3 16 11 26 11 26 3 14 3 14 30 31 32 30 31 32 -0.0056 -179.9948 0.0028 -179.9932 -49.6541 -171.4155 72.3099 -0.0018 179.9746 -0.0014 179.9953 0.0022 -179.9759 179.8756 -0.1024 -1.4493 179.9938 178.6795 0.1227 0.0011 179.9969 -179.9754 0.0205 -179.9936 0.1357 -0.0165 -179.8872 0.0052 179.9944 -179.9915 -0.0024 179.9865 0.1953 -0.0166 -179.8078 -179.9989 -0.0031 0.012 -179.9921 179.992 -0.0424 -0.004 179.9616 -0.0038 179.8664 -179.9368 -0.0667 0.0206 -179.8747 179.9536 0.0584 89.941 -150.0388 -30.3722 -89.9921 30.0281 149.6947 -179.9525 0.0248 -0.2001 179.7772 -0.0587 179.9636 179.963 -0.0146 -0.0166 179.88 -179.9826 -0.0859 -179.9824 -0.0043 0.0216 179.9996 16.7486 -103.0958 136.3521 -164.6182 75.5373 -45.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9362 LenP2D= 30323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.02D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00112 0.01124 0.01356 0.01478 0.01635 0.01752 0.01781 0.01938 0.01995 0.02001 0.02016 0.02024 0.02098 0.02100 0.02125 0.02145 0.02156 0.02166 0.02192 0.02206 0.02239 0.02361 0.02880 0.04380 0.04780 0.06402 0.06761 0.06918 0.07187 0.11168 0.13831 0.14751 0.15193 0.15535 0.15978 0.16006 0.16026 0.16121 0.16219 0.16279 0.16520 0.20904 0.22160 0.22487 0.22643 0.23175 0.23524 0.23738 0.24186 0.24528 0.24868 0.24933 0.25030 0.25157 0.25327 0.26506 0.31259 0.31789 0.32238 0.33028 0.33347 0.34074 0.34163 0.34329 0.34400 0.34449 0.34648 0.35037 0.35193 0.35247 0.35369 0.35947 0.37304 0.37997 0.40644 0.42672 0.42987 0.44556 0.45223 0.46021 0.46273 0.46666 0.47149 0.48022 0.48901 0.52867 0.53344 0.55326 0.61715 0.64027 0.86388 0.90617 RFO step: Lambda=-5.85085739D-09. 1 2 3 0.00086695 0.00000134 0.00000000 0.00000129 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.65384 2.65517 2.78175 1.87294 2.43131 2.39049 2.64498 2.54804 2.63835 2.64651 1.95361 2.70230 2.69015 2.79869 2.72419 2.59976 2.65726 2.65597 2.70024 2.87682 2.07001 2.61889 2.06110 2.84953 2.65911 2.06695 2.74156 2.06469 2.06883 2.08661 2.09695 2.87884 2.08404 2.08734 2.08419 2.07351 1.90215 2.05296 2.23880 1.94852 2.09586 2.13669 2.08727 2.05921 2.13965 2.08295 2.06059 2.07038 2.06871 2.14410 2.09316 2.06003 2.12999 2.08230 2.11344 2.08741 2.11128 2.04550 2.12641 2.09484 2.06787 2.12047 2.21443 1.94320 2.12556 2.06923 2.08726 2.12670 2.09217 2.12151 2.06950 2.11431 2.07052 2.09834 2.07594 2.15815 2.04910 1.96868 1.80431 1.94465 1.93502 1.92333 1.88311 2.13838 2.14065 2.00411 1.90201 1.90390 1.98219 1.87013 1.90476 1.89762 -0.00540 3.13769 0.00089 3.13928 -1.06694 3.12512 1.10697 -0.00602 -3.14085 0.00119 -3.14120 -0.00643 3.13533 3.13994 -0.00148 0.00586 -3.12590 -3.14086 0.01056 0.00511 -3.13314 3.14004 0.00178 3.14137 -0.00147 0.00625 -3.13659 0.00453 -3.13862 -3.13627 0.00376 3.14083 -0.00097 -0.00153 3.13985 3.13798 -0.00320 -0.00205 3.13996 3.14099 0.00076 -0.00389 3.13907 -0.01187 3.13102 3.12144 -0.01885 0.00972 -3.12703 -3.12373 0.02271 2.43762 -1.83154 0.25208 -0.71228 1.30176 -2.89781 3.13963 -0.00215 -0.00175 3.13966 0.00277 -3.13793 -3.13867 0.00382 -0.00190 3.13477 3.13829 -0.00822 3.14089 -0.00165 -0.00110 3.13955 0.88435 -1.15204 3.01164 -2.26709 1.97971 -0.13979 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 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0.00273 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -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 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00008 0.00001 0.00005 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00008 0.00009 0.00011 -0.00001 0.00000 -0.00002 0.00004 -0.00004 -0.00005 -0.00001 -0.00002 -0.00009 -0.00023 -0.00012 -0.00026 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00009 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00005 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00065 0.00071 0.00058 0.00079 0.00085 0.00073 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00009 0.00008 -0.00004 -0.00004 0.00015 -0.00012 -0.00008 0.00010 -0.00004 -0.00005 -0.00001 0.00001 0.00009 0.00009 0.00011 0.00000 0.00001 -0.00005 0.00010 -0.00006 -0.00007 -0.00005 -0.00006 -0.00013 -0.00034 -0.00014 -0.00036 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00007 0.00008 -0.00007 -0.00006 -0.00008 -0.00013 0.00006 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00022 0.00020 0.00018 0.00023 0.00021 0.00019 -0.00002 -0.00001 0.00003 0.00004 0.00005 -0.00003 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00004 0.00004 0.00327 0.00346 0.00324 0.00349 0.00367 0.00346 2.65383 2.65518 2.78171 1.87293 2.43133 2.39046 2.64496 2.54807 2.63833 2.64655 1.95362 2.70231 2.69016 2.79868 2.72418 2.59977 2.65724 2.65598 2.70022 2.87684 2.07000 2.61891 2.06110 2.84953 2.65913 2.06695 2.74154 2.06469 2.06882 2.08660 2.09695 2.87880 2.08409 2.08731 2.08419 2.07351 1.90216 2.05296 2.23877 1.94852 2.09588 2.13670 2.08728 2.05919 2.13964 2.08295 2.06059 2.07038 2.06870 2.14410 2.09315 2.06003 2.13000 2.08231 2.11344 2.08740 2.11128 2.04552 2.12638 2.09484 2.06789 2.12046 2.21445 1.94318 2.12556 2.06923 2.08728 2.12668 2.09217 2.12146 2.06956 2.11431 2.07056 2.09830 2.07591 2.15817 2.04910 1.96869 1.80429 1.94468 1.93504 1.92332 1.88310 2.13838 2.14056 2.00420 1.90197 1.90387 1.98234 1.87001 1.90468 1.89772 -0.00544 3.13764 0.00088 3.13929 -1.06685 3.12521 1.10708 -0.00603 -3.14084 0.00114 -3.14110 -0.00649 3.13527 3.13989 -0.00154 0.00573 -3.12625 -3.14100 0.01020 0.00514 -3.13313 3.14006 0.00179 3.14136 -0.00147 0.00624 -3.13658 0.00461 -3.13854 -3.13634 0.00370 3.14074 -0.00110 -0.00147 3.13986 3.13801 -0.00318 -0.00203 3.13997 3.14098 0.00074 -0.00388 3.13907 -0.01188 3.13100 3.12145 -0.01886 0.00973 -3.12704 -3.12371 0.02270 2.43784 -1.83133 0.25227 -0.71205 1.30196 -2.89762 3.13961 -0.00216 -0.00172 3.13970 0.00281 -3.13796 -3.13863 0.00379 -0.00192 3.13477 3.13829 -0.00820 3.14084 -0.00162 -0.00114 3.13959 0.88762 -1.14858 3.01489 -2.26360 1.98338 -0.13633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.005845 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188991e-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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 15 15 16 16 17 19 19 20 21 21 21 9 10 19 33 18 20 7 8 14 20 29 10 12 9 13 16 15 12 17 19 22 14 23 18 17 25 18 24 26 27 28 21 30 31 32 1.4044 1.4051 1.472 0.9911 1.2866 1.265 1.3997 1.3484 1.3962 1.4005 1.0338 1.43 1.4236 1.481 1.4416 1.3757 1.4062 1.4055 1.4289 1.5223 1.0954 1.3859 1.0907 1.5079 1.4071 1.0938 1.4508 1.0926 1.0948 1.1042 1.1097 1.5234 1.1028 1.1046 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 19 7 14 14 20 5 5 10 5 5 9 1 1 8 1 1 7 12 12 17 7 7 11 8 8 14 6 6 13 10 10 17 9 9 18 11 11 15 3 3 14 2 2 2 11 11 27 4 4 6 20 20 20 30 30 31 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 10 33 8 20 29 29 10 12 12 9 13 13 8 16 16 7 15 15 17 19 19 11 22 22 14 23 23 13 18 18 17 25 25 18 24 24 15 26 26 14 16 16 11 27 28 27 28 28 6 21 21 30 31 32 31 32 32 118.8035 108.9853 117.6258 128.2739 111.6418 120.0837 122.4234 119.5917 117.9839 122.5928 119.3442 118.063 118.6238 118.5282 122.848 119.9293 118.0312 122.0392 119.3071 121.0914 119.5998 120.9672 117.1982 121.8345 120.0255 118.4803 121.4943 126.8776 111.3369 121.7855 118.5582 119.591 121.8507 119.8728 121.5533 118.5739 121.1411 118.6321 120.2262 118.9426 123.6527 117.4047 112.797 103.3796 111.4203 110.8686 110.1987 107.8944 122.52 122.6502 114.8273 108.9774 109.0855 113.5711 107.1505 109.1345 108.7254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 33 33 33 8 8 7 7 20 20 29 29 14 14 29 29 5 5 12 12 5 5 10 10 5 5 13 13 5 5 9 9 1 1 8 8 1 1 7 7 17 17 19 19 12 12 19 19 12 12 12 17 17 17 8 8 23 23 6 6 13 13 10 10 25 25 9 9 24 24 4 4 4 6 6 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 9 9 10 10 19 19 19 7 7 8 8 14 14 14 14 20 20 20 20 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 15 15 15 15 12 12 12 12 17 17 17 17 19 19 19 19 19 19 14 14 14 14 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 8 16 7 15 11 27 28 10 12 9 13 13 18 13 18 4 21 4 21 1 15 1 15 11 22 11 22 1 16 1 16 14 23 14 23 18 24 18 24 17 25 17 25 7 22 7 22 15 26 15 26 2 27 28 2 27 28 6 18 6 18 3 16 3 16 11 26 11 26 3 14 3 14 30 31 32 30 31 -0.3093 179.7764 0.0511 179.8672 -61.1311 179.0564 63.4249 -0.3451 -179.9573 0.0684 -179.9776 -0.3683 179.6414 179.9053 -0.085 0.3357 -179.1011 -179.9582 0.605 0.2927 -179.5159 179.9108 0.1023 179.9872 -0.084 0.3579 -179.7133 0.2597 -179.8299 -179.6948 0.2156 179.9562 -0.0557 -0.0878 179.9003 179.7932 -0.1833 -0.1172 179.9062 179.9654 0.0436 -0.2226 179.8556 -0.6802 179.3943 178.8456 -1.08 0.5566 -179.1659 -178.9763 1.3012 139.6652 -104.9393 14.4434 -40.8104 74.5851 -166.0322 179.8876 -0.1231 -0.1001 179.8892 0.1585 -179.79 -179.8324 0.2191 -0.1089 179.6092 179.811 -0.4708 179.9597 -0.0945 -0.0631 179.8828 50.6696 -66.007 172.5545 -129.8945 113.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.1714999999998 AuxInfo=1/0/N:21,17,15,12,13,16,19,20,11,14,7,8,18,10,9,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:33OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s1s7;;s7s11;s8;s6s13;s10;s9;s11s15;s3s14s16;s2s11;s4s6;s20;s12;s13;s16;s15;s17;s19;s19;s6;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.262881 0.000000 4.711611 10.502590 0.000000 6.471800 9.580494 5.004340 0.000000 2.870313 5.497997 5.403977 4.530458 0.000000 5.620557 10.181756 2.769948 2.332307 4.764071 0.000000 2.425505 4.446086 6.190808 5.934147 1.404472 6.010674 0.000000 2.476008 6.632884 4.106503 4.060766 1.297831 3.727026 2.303944 0.000000 1.386036 7.028102 3.561503 5.204988 2.449942 4.234612 2.745786 1.486850 0.000000 1.374173 4.930506 5.900589 6.749557 2.452232 6.353795 1.399836 2.733473 2.354328 0.000000 4.154429 2.378348 8.518357 8.136342 3.701522 8.424744 2.426435 4.730242 4.973694 2.781252 0.000000 3.682982 3.215484 7.570863 6.760039 2.418501 7.182420 1.398812 3.579474 4.143925 2.408777 1.396293 0.000000 3.800837 7.850398 3.569874 2.676960 2.405681 2.358492 3.683588 1.481924 2.533877 4.213679 6.080447 4.824149 0.000000 4.257196 9.036263 2.375409 2.869652 3.623040 1.364743 4.767476 2.463533 2.871681 5.010013 7.193743 6.014216 1.336275 0.000000 2.363471 4.436776 7.073774 8.128949 3.727117 7.730379 2.432521 4.128972 3.620774 1.395889 2.413740 2.791254 5.609534 6.378066 0.000000 2.359928 8.329561 2.351795 5.297287 3.644521 3.761814 4.080869 2.454947 1.335740 3.585600 6.283397 5.479339 2.852390 2.528309 4.722721 0.000000 3.644077 3.214371 8.302286 8.739649 4.209829 8.663652 2.805571 4.949207 4.765788 2.411691 1.394079 2.418127 6.408394 7.348745 1.393338 5.968994 0.000000 3.733838 9.329411 1.226841 4.340099 4.177164 2.433813 4.996642 2.879795 2.461993 4.815481 7.356021 6.366098 2.453994 1.482788 6.063063 1.477977 7.227173 0.000000 5.646257 1.422107 9.958796 9.144856 4.918592 9.682639 3.790256 6.061121 6.434737 4.273191 1.491940 2.500879 7.324176 8.509341 3.779617 7.754662 2.499054 8.778725 0.000000 6.529425 10.362500 4.154806 1.228895 5.079456 1.385818 6.444677 4.314935 5.172648 7.045949 8.774620 7.442069 2.833047 2.424100 8.441828 4.950858 9.215551 3.744711 9.900499 0.000000 7.934271 11.834124 4.892191 2.390373 6.585402 2.403299 7.950323 5.799010 6.557896 8.522097 10.278815 8.940949 4.319189 3.709961 9.916885 6.165050 10.716623 4.811579 11.389596 1.506304 0.000000 4.572926 3.300224 8.026567 6.482167 2.636655 7.257601 2.154576 3.925165 4.795955 3.396118 2.156610 1.088044 4.932816 6.218985 3.879293 6.106213 3.403277 6.801339 2.706887 7.312049 8.777723 0.000000 4.585488 7.745285 4.527657 2.036348 2.503592 2.729909 3.903935 2.113798 3.445533 4.733491 6.158968 4.807142 1.076608 2.169680 6.103454 3.916617 6.708197 3.480520 7.254139 2.647466 4.136983 4.674276 0.000000 2.606112 8.812630 2.595043 6.329127 4.552779 4.620894 4.752523 3.453193 2.110671 3.969078 6.747683 6.125365 3.935992 3.499175 4.872917 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4.069133 6.252822 6.855743 4.852312 2.171506 2.651263 7.326946 8.626395 4.633080 8.229400 3.458068 9.089153 1.109659 10.108250 11.616190 2.444893 7.229240 8.811574 5.605850 3.785539 1.789839 0.000000 5.978238 11.647461 2.077464 3.255720 5.683949 1.033805 6.812417 4.463760 4.605297 6.955911 9.273667 8.099123 3.330191 2.020551 8.288521 3.815710 9.345138 2.368006 10.641055 2.116970 2.604510 8.250421 3.791906 4.484509 8.593641 10.372241 11.145299 10.637153 0.000000 8.704876 13.416532 5.494666 2.718609 7.393716 3.241117 8.751524 6.578379 7.314038 9.348258 11.099047 9.749837 5.152729 4.522061 10.748992 6.920411 11.542389 5.574516 12.232612 2.151679 1.102828 9.525757 4.820448 7.752796 11.283295 12.627943 12.679498 11.956025 3.450334 0.000000 8.597204 13.288144 5.314150 2.812419 7.369712 3.142314 8.712666 6.520433 7.208968 9.271080 11.072601 9.735706 5.109524 4.427180 10.665235 6.779586 11.482879 5.427912 12.229984 2.154368 1.104572 9.540853 4.832393 7.590562 11.177194 12.562240 12.814467 11.940367 3.297707 1.776157 0.000000 8.140594 13.450103 4.210778 3.361217 7.388815 2.570594 8.657584 6.335121 6.743681 9.004590 11.099893 9.825532 4.988254 3.958377 10.376901 6.060739 11.337459 4.619314 12.369902 2.209290 1.102906 9.786862 5.015288 6.735446 10.763088 12.395964 12.868056 12.223413 2.257720 1.797226 1.794066 0.000000 6.350945 0.991116 10.829182 10.603321 5.973261 10.719781 4.819273 7.054940 7.267430 5.038977 2.694989 3.732346 8.294990 9.444298 4.344693 8.551126 3.120603 9.615285 2.024474 11.223137 12.726581 4.071896 8.424512 8.911756 5.021952 2.950036 2.871928 2.432703 11.428384 13.239840 12.983807 13.221912 0.000000 0.8031222 0.1268459 0.1102187 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9234 LenP2D= 29804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.58D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -987.525721660793 -987.532919670145 -0.007198009352 -987.394229437239 0.138690232906 -987.607266482719 -0.213037045480 -987.799235826112 -0.191969343393 -987.629170316673 0.170065509438 -987.904134720569 -0.274964403896 -987.924364520166 -0.020229799597 -987.927271163239 -0.002906643073 -987.927788379681 -0.000517216442 -987.927837458605 -0.000049078924 -987.927843509801 -0.000006051196 -987.927845115923 -0.000001606122 -987.927990677004 -0.000145561081 -987.927991051710 -0.000000374705 -987.927990955679 0.000000096031 -987.927991067655 -0.000000111977 -987.927991093164 -0.000000025509 -987.927991093858 -0.000000000694 -987.927991094032 -0.000000000173 -987.927991094050 -0.000000000019 -987.927991094 21 9.849306477938e+02 -5.385601861036e+03 1.873464122690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04801481e-01 -2.51667886e-01 -2.50005704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 6 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 -0.007124784 -0.013076902 0.000765377 0.029925000 0.002240774 0.022882756 -0.063955652 -0.038012243 0.004071463 0.032837446 0.033793847 -0.002566302 0.027017957 0.026854003 -0.002381881 -0.011758699 -0.000408140 -0.000347470 -0.013617277 0.016392120 0.001356090 -0.049220997 -0.025877401 0.002790817 0.007242411 0.026238677 -0.001675005 0.020627785 -0.009667467 -0.000135696 0.001711371 0.011658422 -0.010965565 0.006815582 0.005927394 -0.000797423 0.079596029 0.010324401 -0.003345398 -0.004036419 -0.016279296 0.001708391 0.003748673 -0.011322807 0.001414977 -0.029315664 -0.014584507 0.001712171 0.000707788 -0.014233648 0.000689588 0.061112307 0.019448619 -0.002835168 -0.004733460 0.002701076 -0.018002776 -0.044167042 -0.014100383 0.002377647 -0.005184645 0.001583070 -0.003996176 -0.004528521 0.004226829 -0.001685969 -0.008739619 0.007284181 0.000147935 -0.001454056 -0.005968326 0.000365965 -0.002988749 -0.005720810 0.000264081 0.005600115 -0.000882501 -0.000158591 0.005769380 -0.002495297 0.002236420 -0.004311628 0.006242349 -0.009374352 -0.004389832 -0.006836450 0.000202442 -0.000372356 0.003791838 0.000442337 -0.005505320 -0.000508270 0.006280435 -0.006802002 -0.004503946 -0.002369523 -0.010505118 0.005770795 0.010928406 0.079596029 0.017971613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.961427164315 -987.961439696034 -0.000012531719 -987.961439617346 0.000000078688 -987.961439715704 -0.000000098358 -987.961439719490 -0.000000003786 -987.961439720290 -0.000000000800 -987.961439720493 -0.000000000203 -987.961439720552 -0.000000000059 -987.961439720561 -0.000000000009 -987.961439721 9 9.834383426242e+02 -5.325912684809e+03 1.844610058917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V -18.862044 -18.776820 -18.760635 -18.752187 -14.055150 -14.037423 -10.022163 -10.011492 -10.006366 -9.998666 -9.985417 -9.977472 -9.974526 -9.966241 -9.942539 -9.940735 -9.939278 -9.935947 -9.927330 -9.923921 -9.912543 -1.047176 -0.968042 -0.951571 -0.943102 -0.894244 -0.874108 -0.819169 -0.780540 -0.737062 -0.712305 -0.711067 -0.682590 -0.651436 -0.638255 -0.606564 -0.594745 -0.585770 -0.549251 -0.531896 -0.525618 -0.498751 -0.484359 -0.457022 -0.446667 -0.441815 -0.440306 -0.433270 -0.421647 -0.418493 -0.413370 -0.407647 -0.401875 -0.391053 -0.384391 -0.370382 -0.369791 -0.361383 -0.361043 -0.355690 -0.347819 -0.345381 -0.339942 -0.335919 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85932 0.94862 0.90658 0.98897 1.20761 1.24252 0.14830 0.35679 0.44656 1.13238 0.85947 0.94928 0.90634 1.12594 1.32130 0.98199 0.41646 0.53774 0.20686 1.13254 0.85915 0.97285 0.88192 1.12121 1.24028 0.99797 0.29765 0.38067 0.38026 1.13252 0.85919 0.97449 0.86295 1.23702 1.13059 1.00832 0.36443 0.29657 0.37632 1.15983 0.83014 0.89317 0.79327 0.92255 1.15565 0.81595 -0.12102 0.27434 0.27270 1.15916 0.83107 0.82910 0.73888 0.98567 1.00621 1.12819 0.16497 0.12443 0.46181 1.17430 0.81399 0.76287 0.36144 0.89297 0.89864 0.81782 -0.03213 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0.79671 0.24862 0.91652 0.82527 0.72278 0.04778 0.07288 0.15928 1.17418 0.81432 0.72637 0.71876 0.85834 0.94242 0.94077 0.14011 0.22317 0.23767 0.51029 0.21305 0.49934 0.16216 0.50519 0.20844 0.50945 0.22407 0.51047 0.21104 0.51242 0.24793 0.51459 0.27693 0.47399 0.17852 0.50322 0.23692 0.50269 0.23938 0.50991 0.26131 0.48853 0.17024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C 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 -0.237583 -0.437753 -0.264502 -0.242397 0.003412 -0.429492 0.064222 0.074835 0.338142 0.256235 0.400386 -0.555813 -0.464385 0.329780 -0.350933 -0.490936 -0.325852 0.002483 -0.445047 0.221423 -0.776128 0.276658 0.338496 0.286371 0.266482 0.278483 0.239650 0.208476 0.347493 0.259864 0.257930 0.228771 0.341229 0.00000 5.69652362e-01 -1.66953174e-01 2.44539264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4479 -0.4244 0.6216 1.6318 -112.0948 -130.2255 -118.8930 -4.5162 2.5530 1.5949 8.3096 -9.8210 1.5114 -4.5162 2.5530 1.5949 -244.8967 -41.8575 11.6276 81.7938 29.8765 15.2298 17.5654 -0.6798 3.9053 -3.1011 -10404.4197 -1709.5109 -155.3385 -411.0987 56.1786 110.8833 45.1294 23.2969 48.2878 -2058.8235 -1575.9780 -300.2683 46.5741 -2.3636 44.7520 0 -987.9614397 6.471E-9 9.833E-6 6.1780171,-7.3016993,1.1236822,-3.3576893,1.8980734,1.1857591 C01 [X(C15H12N2O4)] 0.5696524 -0.1669532 0.2445393 @ -0.000009297 -0.000002458 0.000006431 -0.000008729 0.000002435 -0.000007887 -0.000016589 -0.000000555 0.000004100 -0.000019258 -0.000017736 -0.000008853 0.000020995 0.000001623 -0.000006193 0.000017528 -0.000015912 -0.000003909 -0.000019356 0.000005071 -0.000002298 -0.000016670 -0.000008285 0.000016081 0.000012282 0.000007029 0.000001101 0.000013926 -0.000002895 0.000005857 -0.000004143 -0.000012801 0.000000111 -0.000001473 -0.000001214 -0.000004503 0.000014745 0.000001759 -0.000010773 -0.000019386 0.000003553 -0.000004494 -0.000011251 -0.000006670 0.000004055 -0.000020921 -0.000004118 0.000004532 0.000009097 0.000016483 0.000004813 0.000019767 0.000011249 0.000017214 0.000012335 -0.000007984 0.000006534 0.000007088 0.000032875 0.000002494 0.000015373 0.000003132 0.000004560 0.000005312 -0.000003374 -0.000006211 -0.000001450 0.000001360 -0.000004281 0.000004624 0.000002674 0.000011554 0.000000483 -0.000000832 0.000010157 -0.000004850 -0.000008389 0.000005465 0.000005144 -0.000007429 -0.000001338 -0.000000037 -0.000003908 -0.000009897 -0.000003495 -0.000000584 0.000004410 0.000001183 0.000003075 -0.000009461 -0.000000189 0.000010089 -0.000012810 -0.000003902 0.000004116 -0.000006471 0.000001115 -0.000001379 -0.000010090 272.1714999999998 AuxInfo=1/0/N:21,17,15,12,13,16,19,20,11,14,7,8,18,10,9,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:33OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s1s7;;s7s11;s8;s6s13;s10;s9;s11s15;s3s14s16;s2s11;s4s6;s20;s12;s13;s16;s15;s17;s19;s19;s6;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000131529 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,17,15,12,13,16,19,20,11,14,7,8,18,10,9,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:33OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s1s7;;s7s11;s8;s6s13;s10;s9;s11s15;s3s14s16;s2s11;s4s6;s20;s12;s13;s16;s15;s17;s19;s19;s6;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13175.inp" -scrdir="/scratch/" chk=000131529-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 000131529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 12 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 15.9949146 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 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 0 0 0 0 2 2 0 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 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| 0.000063 0.000020 0.076014 0.015815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.9028314693 234 552 234 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,17,15,12,13,16,19,20,11,14,7,8,18,10,9,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:33OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s1s7;;s7s11;s8;s6s13;s10;s9;s11s15;s3s14s16;s2s11;s4s6;s20;s12;s13;s16;s15;s17;s19;s19;s6;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.449913 0.000000 4.802563 11.030641 0.000000 6.707474 10.810801 4.945364 0.000000 2.881714 6.089471 5.534778 4.914132 0.000000 5.622409 10.933118 2.644296 2.338019 4.893864 0.000000 2.454381 4.878959 6.322557 6.308904 1.399665 6.115319 0.000000 2.481594 7.204301 4.186599 4.328804 1.348367 3.777063 2.351039 0.000000 1.404351 7.409677 3.638948 5.393067 2.482505 4.218371 2.795162 1.481004 0.000000 1.405053 5.088911 6.038403 7.097363 2.479971 6.437798 1.429995 2.791655 2.418215 0.000000 4.223307 2.494205 8.685086 8.577427 3.731101 8.569839 2.461893 4.812875 5.061328 2.818340 0.000000 3.736172 3.704628 7.728148 7.199014 2.439974 7.332259 1.423566 3.654930 4.218080 2.445775 1.405479 0.000000 3.780737 8.473251 3.672957 2.929734 2.408603 2.488393 3.680259 1.441581 2.506054 4.232671 6.112753 4.848541 0.000000 4.237767 9.640363 2.409739 2.945490 3.668561 1.396155 4.800095 2.449105 2.833791 5.047210 7.261966 6.078625 1.385855 0.000000 2.410074 4.309433 7.212300 8.496197 3.767906 7.815593 2.481054 4.197747 3.692041 1.406160 2.470112 2.844679 5.638816 6.420769 0.000000 2.389615 8.714559 2.414290 5.438180 3.738407 3.728523 4.170888 2.509243 1.375732 3.667657 6.401105 5.593703 2.907729 2.528308 4.799682 0.000000 3.692473 2.943576 8.446856 9.143041 4.237104 8.769642 2.837560 5.017123 4.836637 2.418499 1.428907 2.446065 6.431841 7.395862 1.407141 6.055586 0.000000 3.725162 9.805184 1.286595 4.406942 4.250041 2.398968 5.053788 2.901675 2.446542 4.864756 7.442478 6.452021 2.529010 1.507909 6.109688 1.450772 7.283164 0.000000 5.745119 1.472041 10.161156 9.651900 4.989454 9.882215 3.862897 6.183799 6.555978 4.340332 1.522350 2.550049 7.397999 8.620811 3.853594 7.907108 2.551128 8.904691 0.000000 6.681438 11.441526 4.020676 1.264993 5.402695 1.400475 6.745088 4.529516 5.292489 7.309116 9.133039 7.805512 3.095324 2.516519 8.712985 5.016563 9.524729 3.765500 10.326591 0.000000 8.053969 12.959804 4.680639 2.449568 6.923699 2.464503 8.258195 6.011202 6.651141 8.769898 10.654589 9.328826 4.591304 3.818661 10.167875 6.181540 11.021952 4.801955 11.848573 1.523415 0.000000 4.606076 4.055752 8.150185 6.910417 2.626665 7.393944 2.156833 3.967863 4.839049 3.426326 2.190755 1.095400 4.923820 6.255657 3.939538 6.196302 3.454641 6.863684 2.794502 7.671557 9.181841 0.000000 4.658403 8.602372 4.571043 2.283645 2.631391 2.799726 4.025284 2.183413 3.492847 4.867346 6.319805 4.960288 1.090688 2.165522 6.252740 3.997992 6.859990 3.529030 7.459248 2.881064 4.396235 4.791026 0.000000 2.635630 9.065937 2.688634 6.461772 4.637737 4.590646 4.832234 3.506934 2.158588 4.035097 6.850584 6.226359 4.000194 3.520895 4.929400 1.092585 6.285244 2.194255 8.372665 5.939957 6.989458 6.947241 5.090546 0.000000 2.622567 4.989363 7.283467 9.166309 4.644085 8.239368 3.463569 4.838499 4.022617 2.166246 3.470991 3.938305 6.251333 6.849482 1.093782 4.895251 2.191073 6.302295 4.740996 9.254798 10.657470 5.032931 6.983233 4.778695 0.000000 4.581008 2.645831 9.379446 10.237550 5.331555 9.826883 3.932144 6.091451 5.815390 3.417045 2.177044 3.428977 7.513917 8.445287 2.174765 6.969629 1.094776 8.253868 2.729789 10.608546 12.101167 4.353150 7.954628 7.088687 2.535532 0.000000 6.209329 2.034298 10.640738 10.169976 5.548528 10.395511 4.429349 6.717071 7.051594 4.832731 2.175861 3.182891 7.928120 9.135993 4.264223 8.382380 2.966284 9.396320 1.104184 10.843159 12.360734 3.405726 7.992223 8.815762 5.071502 2.970192 0.000000 6.237187 2.142744 10.368289 9.323823 4.960830 9.808555 4.069133 6.252821 6.855742 4.852312 2.171506 2.651262 7.326945 8.626394 4.633080 8.229400 3.458068 9.089153 1.109659 10.108250 11.616189 2.444893 7.229239 8.811573 5.605849 3.785540 1.789840 0.000000 5.978238 11.647460 2.077464 3.255719 5.683949 1.033804 6.812417 4.463760 4.605297 6.955910 9.273667 8.099123 3.330191 2.020551 8.288521 3.815709 9.345138 2.368005 10.641054 2.116970 2.604510 8.250420 3.791906 4.484509 8.593640 10.372241 11.145299 10.637152 0.000000 8.704875 13.416531 5.494666 2.718608 7.393716 3.241116 8.751524 6.578379 7.314037 9.348257 11.099047 9.749836 5.152728 4.522060 10.748991 6.920411 11.542388 5.574516 12.232612 2.151678 1.102828 9.525756 4.820448 7.752795 11.283294 12.627943 12.679498 11.956024 3.450334 0.000000 8.597204 13.288144 5.314150 2.812418 7.369712 3.142314 8.712666 6.520433 7.208968 9.271079 11.072601 9.735706 5.109524 4.427179 10.665235 6.779585 11.482879 5.427912 12.229983 2.154368 1.104573 9.540852 4.832393 7.590562 11.177193 12.562240 12.814466 11.940366 3.297706 1.776157 0.000000 8.140594 13.450103 4.210779 3.361216 7.388815 2.570594 8.657584 6.335121 6.743681 9.004589 11.099893 9.825532 4.988253 3.958376 10.376901 6.060738 11.337459 4.619314 12.369901 2.209289 1.102906 9.786861 5.015289 6.735446 10.763088 12.395964 12.868056 12.223412 2.257720 1.797225 1.794065 0.000000 6.350946 0.991117 10.829182 10.603321 5.973261 10.719781 4.819273 7.054940 7.267430 5.038978 2.694989 3.732346 8.294990 9.444298 4.344694 8.551127 3.120603 9.615286 2.024475 11.223137 12.726581 4.071897 8.424511 8.911756 5.021952 2.950037 2.871928 2.432704 11.428384 13.239839 12.983807 13.221911 0.000000 C15H12N2O4 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 0 272.1714999999998 AuxInfo=1/0/N:21,17,15,12,13,16,19,20,11,14,7,8,18,10,9,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:33OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s1s7;;s7s11;s8;s6s13;s10;s9;s11s15;s3s14s16;s2s11;s4s6;s20;s12;s13;s16;s15;s17;s19;s19;s6;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8031221 0.1268459 0.1102187 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= 11325 NPrTT= 59130 LenC2= 9234 LenP2D= 29804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.58D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -987.568147443046 -987.564999638415 0.003147804631 -987.463558655009 0.101440983407 -987.350357357332 0.113201297677 -987.839661951992 -0.489304594660 -987.606417912416 0.233244039576 -987.893584358545 -0.287166446129 -987.945471548421 -0.051887189876 -987.960081441449 -0.014609893028 -987.961123486195 -0.001042044747 -987.961204203285 -0.000080717090 -987.961225359210 -0.000021155925 -987.961403710264 -0.000178351055 -987.961400875496 0.000002834768 -987.961404225293 -0.000003349797 -987.961404016087 0.000000209207 -987.961404385575 -0.000000369489 -987.961404414226 -0.000000028650 -987.961404414997 -0.000000000772 -987.961404415177 -0.000000000180 -987.961404415215 -0.000000000037 -987.961404415206 0.000000000009 -987.961404415 22 9.834385463513e+02 -5.325912960463e+03 1.844610178227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500111. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.82D+03 5.75D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.22D+03 1.11D+01. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.51D+00 1.80D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.96D-03 5.14D-03. 88 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.68D-07 9.02D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 9.18D-11 1.56D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 7.21D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.831 18.678 190.672 6.045 3.384 85.998 1285.376 200.161 451.045 27.750 14.337 134.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2312.500S 2017-07-16T10:17:04.000+02:00 -18.86204 -18.77682 -18.76063 -18.75218 -14.05515 -14.03742 -10.02216 -10.01149 -10.00636 -9.99867 -9.98541 -9.97747 -9.97452 -9.96624 -9.94253 -9.94073 -9.93927 -9.93595 -9.92733 -9.92392 -9.91254 -1.04717 -0.96804 -0.95157 -0.94310 -0.89424 -0.87411 -0.81917 -0.78054 -0.73706 -0.71231 -0.71107 -0.68259 -0.65144 -0.63825 -0.60656 -0.59474 -0.58577 -0.54925 -0.53190 -0.52562 -0.49875 -0.48436 -0.45702 -0.44667 -0.44181 -0.44030 -0.43327 -0.42165 -0.41849 -0.41337 -0.40765 -0.40187 -0.39105 -0.38439 -0.37038 -0.36979 -0.36138 -0.36104 -0.35569 -0.34782 -0.34538 -0.33994 -0.33592 -0.29410 -0.29136 -0.28195 -0.25691 -0.24082 -0.23802 -0.22293 -0.22162 -0.21781 -0.21134 -0.14733 -0.07699 -0.06405 -0.05967 -0.02840 -0.00683 0.02648 0.03556 0.06408 0.07036 0.08173 0.08814 0.09788 0.10106 0.11438 0.11684 0.12396 0.13313 0.13534 0.14038 0.14832 0.15308 0.15663 0.16056 0.17036 0.17259 0.18065 0.18900 0.19627 0.20236 0.20855 0.22748 0.23041 0.23791 0.24100 0.24479 0.25285 0.26116 0.26575 0.26696 0.27931 0.28357 0.28734 0.29248 0.30063 0.30748 0.31151 0.31866 0.32801 0.32928 0.33693 0.34160 0.34543 0.35100 0.35538 0.35865 0.36465 0.36625 0.37241 0.37644 0.38938 0.39370 0.40478 0.40543 0.41283 0.42152 0.43340 0.43929 0.44790 0.45156 0.45751 0.46927 0.47815 0.48952 0.50279 0.50854 0.54614 0.54723 0.54843 0.54976 0.57839 0.58664 0.59541 0.61146 0.62164 0.62664 0.63592 0.65190 0.65427 0.67581 0.69491 0.72311 0.72850 0.74564 0.75323 0.75943 0.77124 0.80083 0.81054 0.81816 0.82721 0.83722 0.85132 0.87381 0.88864 0.89168 0.91638 0.92922 0.93856 0.96134 0.96868 0.97237 0.98068 0.99519 1.01065 1.04159 1.04289 1.04940 1.05546 1.07794 1.09931 1.10280 1.13064 1.14080 1.16839 1.17971 1.21108 1.23279 1.24859 1.32145 1.34603 1.40062 1.42283 1.44238 1.49755 1.58849 1.65868 1.70477 1.75920 22.24044 22.30402 22.39822 22.49300 22.52438 22.55110 22.56181 22.57803 22.59235 22.60445 22.62602 22.67873 22.68918 22.73896 22.75485 31.48298 31.54054 41.45579 41.50465 41.52675 41.55456 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C 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 -0.237603 -0.437771 -0.264484 -0.242426 0.003412 -0.429517 0.064214 0.074792 0.338192 0.256230 0.400421 -0.555795 -0.464406 0.329794 -0.350974 -0.490915 -0.325869 0.002447 -0.445017 0.221481 -0.776075 0.276672 0.338500 0.286378 0.266494 0.278471 0.239637 0.208481 0.347497 0.259847 0.257912 0.228755 0.341227 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 20 21 O O O O N N C C C C C C C C C C C C C C C -0.237603 -0.096544 -0.264484 -0.242426 0.003412 -0.082020 0.064214 0.074792 0.338192 0.256230 0.400421 -0.279123 -0.125906 0.329794 -0.084479 -0.204537 -0.047398 0.002447 0.003101 0.221481 -0.029561 0.00000 -5.73401569e-01 1.71205601e-01 2.32735494e-01 4.77831300e+02 1.86775799e+01 1.90671644e+02 6.04454500e+00 3.38401584e+00 8.59978487e+01 -9.4227 -6.4696 -0.0004 0.0002 0.0005 3.1039 34.4024 42.3133 48.7880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3783 42.2823 48.7852 54.1665 81.9436 88.2507 118.0089 124.7307 161.0193 200.5109 209.2887 244.4184 252.5408 284.9323 303.0082 332.6091 349.7970 384.7531 423.7189 426.2661 431.2171 463.7253 466.9904 474.0358 527.9050 546.6059 557.9353 597.8185 608.0986 621.5063 649.5676 696.1348 699.0017 741.3290 751.1364 760.6867 762.1245 809.3447 830.3016 837.0891 854.3948 873.5245 895.4472 915.1335 925.3177 933.9179 955.3073 966.0708 995.1707 998.4407 1042.2456 1102.8214 1122.6568 1150.0897 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