Gaussian 09 GINC-KIMIK2032 CBGUSER 000267695 EM64L-G09RevD.01 2-Mar-2018 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 230.1579999999999 0 1 AuxInfo=1/0/N:18,17,16,15,13,12,10,9,8,7,6,11,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:33OO1NNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s8s9;s4s5s6;s7;s8;s1s2s3;s12;s13s15;s1;s17;s6;s9;s10;s12;s13;s15;s16;s4;s4;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19058.inp" -scrdir="/scratch/" chk=000267695.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 000267695 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 15 15 16 17 17 17 18 18 18 14 17 14 6 9 14 11 26 27 11 28 7 11 19 8 12 10 13 10 20 21 15 22 16 23 16 24 25 18 29 30 31 32 33 1.3883 1.4682 1.2119 1.4937 1.4338 1.401 1.4291 1.0101 1.0175 1.288 1.014 1.5145 1.5477 1.1312 1.41 1.4011 1.4614 1.4059 1.3456 1.0965 1.089 1.3962 1.0892 1.3948 1.0883 1.4004 1.0882 1.0889 1.5123 1.1059 1.1054 1.0977 1.1027 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 9 11 11 26 11 3 3 3 7 7 11 6 6 8 7 7 10 3 3 10 8 8 9 4 4 5 7 7 15 8 8 16 1 1 2 12 12 16 13 13 15 1 1 1 18 18 29 17 17 17 31 31 32 1 3 3 3 4 4 4 5 6 6 6 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 17 17 17 18 18 18 18 18 18 17 9 14 14 26 27 27 28 7 11 19 11 19 19 8 12 12 10 13 13 10 20 20 9 21 21 5 6 6 15 22 22 16 23 23 2 3 3 16 24 24 15 25 25 18 29 30 29 30 30 31 32 33 32 33 33 116.1569 120.0356 121.4816 118.4717 116.8501 116.8489 111.7626 120.4405 112.291 107.8315 107.8884 110.8356 108.7715 109.139 120.7892 119.0492 120.1462 119.2295 119.4277 121.3209 120.9638 114.6274 124.3952 121.347 117.669 120.9837 126.2441 113.1443 120.4725 119.9295 120.207 119.8582 120.0939 119.8102 120.0955 123.4383 109.9842 126.5775 120.1249 119.909 119.9648 120.2773 119.8951 119.8274 110.0272 100.1914 108.4519 113.6953 112.7029 110.9594 111.3157 111.0223 112.3053 106.9914 107.645 107.3055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 9 9 9 14 14 14 6 6 14 14 6 6 9 9 26 26 27 27 28 28 3 3 11 11 19 19 3 3 7 7 19 19 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 3 3 20 20 7 7 22 22 8 8 23 23 12 12 24 24 1 1 1 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 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 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 17 17 17 6 6 6 6 6 6 9 9 9 9 14 14 14 14 11 11 11 11 11 11 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 3 18 29 30 7 11 19 7 11 19 10 20 10 20 1 2 1 2 5 6 5 6 4 6 8 12 8 12 8 12 4 5 4 5 4 5 10 13 10 13 15 22 15 22 9 21 9 21 16 23 16 23 8 21 8 21 16 24 16 24 15 25 15 25 13 25 13 25 31 32 33 31 32 33 31 32 33 -1.143 178.9035 77.4779 -162.5139 -46.2108 26.9307 -95.4595 146.7832 -151.8367 85.7731 -31.9842 -17.0657 164.221 161.7385 -16.9748 0.4562 -179.4955 -178.3299 1.7184 -21.8579 162.4465 -158.0803 26.2241 3.9359 179.3431 -20.0655 161.3594 100.6066 -77.9686 -139.4029 42.022 -93.8661 90.1613 142.8524 -33.1202 23.0816 -152.8911 3.2416 -178.4346 -178.1988 0.125 178.6345 -0.5306 0.05 -179.1152 9.025 -171.1814 -169.266 10.5276 -0.1261 179.661 178.1616 -2.0513 -2.1047 178.1085 176.4778 -3.309 -0.2248 -179.8071 178.9433 -0.639 -0.0476 179.7922 -179.8341 0.0058 0.2245 -179.6155 179.8065 -0.0335 174.4857 -66.4355 53.7042 63.039 -177.8822 -57.7425 -64.3381 54.7407 174.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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= 9591 NPrTT= 49251 LenC2= 8735 LenP2D= 28822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.15D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00602 0.00761 0.00871 0.01088 0.01285 0.01376 0.01442 0.01479 0.01736 0.01823 0.01918 0.01997 0.02072 0.02082 0.02098 0.02113 0.02116 0.02129 0.02248 0.02370 0.02900 0.03197 0.05082 0.05436 0.05638 0.05713 0.05881 0.06117 0.06762 0.07534 0.11705 0.13802 0.14562 0.15933 0.15954 0.15976 0.15991 0.15994 0.15999 0.16000 0.16000 0.16014 0.16057 0.16158 0.17062 0.19191 0.21998 0.22131 0.22245 0.22611 0.23914 0.24290 0.24630 0.24996 0.25149 0.26194 0.27631 0.29273 0.30258 0.30813 0.31096 0.31180 0.33035 0.33106 0.33410 0.33949 0.34097 0.34157 0.34896 0.34928 0.34946 0.35004 0.35035 0.35696 0.37212 0.37727 0.39109 0.40682 0.41520 0.42730 0.44273 0.44592 0.44857 0.45495 0.45824 0.45903 0.46588 0.47856 0.53834 0.58546 0.68036 0.91626 RFO step: Lambda=-1.93636679D-06. 1 2 3 0.00148464 0.00000175 0.00000000 0.00000256 0.00000229 0.00000229 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 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 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 2.67838 2.82776 2.37510 2.83888 2.68788 2.62837 2.63888 1.92456 1.93368 2.47755 1.96948 2.87652 2.94266 2.08497 2.69223 2.66086 2.76569 2.68227 2.57901 2.06252 2.06716 2.67258 2.07305 2.66495 2.07263 2.67418 2.07024 2.07084 2.89249 2.08248 2.08506 2.08990 2.08340 2.08794 2.00308 2.07056 2.15148 2.06046 2.10233 2.08933 2.08303 1.97885 1.93464 1.91975 1.86038 1.95250 1.91900 1.87435 2.08646 2.10082 2.09416 2.07101 2.08034 2.13045 2.11206 2.00215 2.16818 2.10942 2.09176 2.07975 2.23579 1.96559 2.08174 2.10345 2.08865 2.09072 2.10447 2.08175 2.09692 2.15160 1.94312 2.18845 2.09031 2.09521 2.09764 2.09328 2.09497 2.09493 1.94004 1.80627 1.88739 1.96149 1.93938 1.92382 1.91251 1.92916 1.94450 1.88741 1.88246 1.90635 -0.08872 3.05840 1.50128 -2.67267 -0.63203 0.64083 -1.52763 2.72881 -2.54148 1.57325 -0.45350 -0.36002 2.82266 2.82014 -0.28036 -0.03311 3.11415 3.06800 -0.06793 -0.10016 3.05437 -3.10114 0.05338 0.00393 3.13184 -0.53379 2.67121 1.61589 -1.46229 -2.58628 0.61872 -1.23772 1.91554 2.88739 -0.24254 0.78022 -2.34971 0.14652 -3.05052 -3.05824 0.02791 3.05390 -0.05853 -0.02400 -3.13643 0.19041 -3.02391 -2.89406 0.17480 -0.01105 3.14051 3.07313 -0.05850 -0.08390 3.12993 3.01254 -0.05681 0.00291 -3.13011 3.11530 -0.01771 -0.00988 3.13722 3.12165 -0.01442 0.01406 -3.13304 -3.13612 -0.00004 3.08740 -1.11739 1.00561 1.07218 -3.13262 -1.00962 -1.09290 0.98549 3.10849 0.00027 0.00015 0.00011 -0.00024 -0.00007 -0.00019 -0.00012 -0.00019 0.00003 0.00018 0.00014 -0.00001 0.00018 0.00017 -0.00014 -0.00014 -0.00007 -0.00012 -0.00008 0.00003 -0.00007 -0.00019 -0.00005 -0.00019 -0.00006 -0.00019 -0.00006 -0.00006 0.00000 0.00003 -0.00005 -0.00002 -0.00010 -0.00009 0.00042 0.00011 -0.00026 0.00014 0.00003 -0.00010 0.00006 0.00001 -0.00007 0.00006 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00006 0.00008 -0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00011 0.00009 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00010 -0.00004 0.00000 -0.00006 -0.00002 0.00002 -0.00005 -0.00005 -0.00002 0.00006 0.00002 0.00005 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00005 0.00010 0.00001 0.00001 0.00010 0.00000 0.00000 0.00004 0.00004 0.00001 0.00001 0.00005 -0.00003 0.00007 -0.00001 0.00009 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00016 0.00019 -0.00002 0.00021 -0.00006 -0.00003 -0.00012 -0.00013 -0.00008 0.00016 0.00006 0.00001 0.00005 0.00009 -0.00009 -0.00004 -0.00010 -0.00007 -0.00006 0.00004 -0.00004 -0.00008 -0.00005 -0.00010 -0.00005 -0.00011 -0.00005 -0.00005 -0.00004 0.00004 -0.00004 -0.00002 -0.00008 -0.00009 0.00048 0.00004 0.00009 -0.00014 0.00004 -0.00025 0.00000 0.00007 0.00004 -0.00010 0.00015 -0.00020 -0.00013 0.00027 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-0.00005 -0.00004 0.00037 0.00010 0.00024 -0.00081 -0.00013 -0.00039 -0.00017 -0.00026 0.00020 0.00011 0.00029 -0.00003 0.00067 0.00051 -0.00020 -0.00029 -0.00014 -0.00020 -0.00009 0.00004 -0.00015 -0.00037 -0.00009 -0.00033 -0.00010 -0.00030 -0.00012 -0.00012 0.00008 0.00003 -0.00010 -0.00005 -0.00020 -0.00013 0.00089 0.00049 -0.00092 0.00044 0.00001 -0.00034 0.00033 -0.00025 -0.00047 0.00089 0.00026 0.00015 -0.00036 -0.00046 0.00000 -0.00002 0.00000 0.00012 -0.00010 0.00000 -0.00030 0.00050 -0.00020 -0.00021 0.00038 -0.00020 0.00013 -0.00046 0.00036 0.00006 -0.00003 -0.00004 0.00007 -0.00011 0.00004 0.00030 -0.00041 0.00011 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00035 -0.00030 0.00035 -0.00038 0.00013 -0.00014 -0.00059 -0.00008 -0.00016 0.00039 0.00002 0.00044 0.00063 0.00114 -0.00202 -0.00247 -0.00263 0.00067 0.00018 0.00013 0.00103 0.00054 0.00049 -0.00041 -0.00036 -0.00072 -0.00067 -0.00111 -0.00059 -0.00075 -0.00023 0.00044 -0.00274 0.00044 -0.00274 -0.00098 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0.00007 -0.00002 -0.00005 0.00010 -0.00012 0.00002 -0.00001 0.00020 -0.00018 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00045 -0.00040 0.00041 -0.00048 0.00010 -0.00008 -0.00056 -0.00018 -0.00012 0.00043 -0.00002 0.00049 0.00117 0.00011 -0.00155 -0.00214 -0.00224 0.00005 -0.00014 -0.00053 0.00021 0.00001 -0.00038 0.00001 -0.00008 -0.00011 -0.00020 0.00032 -0.00077 0.00048 -0.00061 0.00155 -0.00244 0.00301 -0.00099 -0.00065 0.00357 -0.00006 0.00023 0.00062 0.00090 0.00001 0.00030 0.00181 -0.00179 0.00183 -0.00177 0.00259 -0.00101 0.00016 0.00030 -0.00013 0.00001 -0.00034 -0.00021 -0.00006 0.00007 0.00001 -0.00056 -0.00013 -0.00070 0.00002 0.00011 0.00017 0.00026 -0.00018 0.00035 -0.00006 0.00047 0.00008 0.00017 -0.00006 0.00004 -0.00001 0.00024 -0.00010 0.00015 -0.00004 -0.00029 -0.00014 -0.00039 -0.00088 -0.00082 -0.00041 -0.00037 -0.00031 0.00010 0.00002 0.00008 0.00049 2.67891 2.82806 2.37532 2.83828 2.68769 2.62795 2.63859 1.92418 1.93380 2.47783 1.96984 2.87650 2.94338 2.08556 2.69194 2.66052 2.76544 2.68200 2.57885 2.06259 2.06697 2.67213 2.07291 2.66451 2.07247 2.67377 2.07007 2.07068 2.89252 2.08256 2.08492 2.08983 2.08312 2.08772 2.00445 2.07109 2.15065 2.06076 2.10239 2.08875 2.08337 1.97867 1.93421 1.92054 1.86078 1.95245 1.91851 1.87415 2.08656 2.10072 2.09415 2.07113 2.08021 2.13046 2.11183 2.00261 2.16795 2.10928 2.09216 2.07946 2.23588 1.96531 2.08197 2.10352 2.08863 2.09066 2.10457 2.08163 2.09694 2.15159 1.94332 2.18827 2.09028 2.09520 2.09767 2.09327 2.09499 2.09491 1.94049 1.80587 1.88780 1.96101 1.93948 1.92375 1.91194 1.92897 1.94438 1.88783 1.88244 1.90684 -0.08755 3.05851 1.49973 -2.67481 -0.63427 0.64088 -1.52778 2.72827 -2.54127 1.57326 -0.45387 -0.36001 2.82258 2.82003 -0.28056 -0.03279 3.11338 3.06847 -0.06854 -0.09861 3.05192 -3.09814 0.05239 0.00328 3.13541 -0.53384 2.67144 1.61651 -1.46139 -2.58627 0.61902 -1.23591 1.91375 2.88921 -0.24432 0.78281 -2.35072 0.14668 -3.05023 -3.05836 0.02792 3.05356 -0.05874 -0.02406 -3.13636 0.19042 -3.02447 -2.89419 0.17411 -0.01103 3.14062 3.07329 -0.05824 -0.08408 3.13029 3.01248 -0.05634 0.00298 -3.12993 3.11525 -0.01767 -0.00989 3.13747 3.12155 -0.01427 0.01402 -3.13334 -3.13626 -0.00043 3.08653 -1.11821 1.00520 1.07181 -3.13293 -1.00952 -1.09288 0.98557 3.10898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000078 0.005741 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.273009e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 15 15 16 17 17 17 18 18 18 14 17 14 6 9 14 11 26 27 11 28 7 11 19 8 12 10 13 10 20 21 15 22 16 23 16 24 25 18 29 30 31 32 33 1.4173 1.4964 1.2568 1.5023 1.4224 1.3909 1.3964 1.0184 1.0233 1.3111 1.0422 1.5222 1.5572 1.1033 1.4247 1.4081 1.4635 1.4194 1.3648 1.0914 1.0939 1.4143 1.097 1.4102 1.0968 1.4151 1.0955 1.0958 1.5306 1.102 1.1034 1.1059 1.1025 1.1049 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 14 6 6 9 11 11 26 11 3 3 3 7 7 11 6 6 8 7 7 10 3 3 10 8 8 9 4 4 5 7 7 15 8 8 16 1 1 2 12 12 16 13 13 15 1 1 1 18 18 29 17 17 17 31 31 32 1 3 3 3 4 4 4 5 6 6 6 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 17 17 17 18 18 18 18 18 18 17 9 14 14 26 27 27 28 7 11 19 11 19 19 8 12 12 10 13 13 10 20 20 9 21 21 5 6 6 15 22 22 16 23 23 2 3 3 16 24 24 15 25 25 18 29 30 29 30 30 31 32 33 32 33 33 114.7682 118.6342 123.2705 118.0558 120.4544 119.7098 119.349 113.38 110.8466 109.9936 106.5918 111.8702 109.9507 107.3924 119.5455 120.3681 119.9865 118.6599 119.1949 122.0656 121.0123 114.7145 124.2276 120.8609 119.8492 119.1607 128.1013 112.6198 119.2749 120.5186 119.671 119.7894 120.5773 119.2757 120.1446 123.2778 111.3325 125.3889 119.7658 120.0465 120.1859 119.936 120.0329 120.0304 111.1561 103.4918 108.1392 112.3852 111.1181 110.227 109.5785 110.5325 111.4114 108.1404 107.8569 109.2261 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 17 14 14 14 9 9 9 14 14 14 6 6 14 14 6 6 9 9 26 26 27 27 28 28 3 3 11 11 19 19 3 3 7 7 19 19 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 3 3 20 20 7 7 22 22 8 8 23 23 12 12 24 24 1 1 1 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 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 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 14 14 17 17 17 6 6 6 6 6 6 9 9 9 9 14 14 14 14 11 11 11 11 11 11 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 3 18 29 30 7 11 19 7 11 19 10 20 10 20 1 2 1 2 5 6 5 6 4 6 8 12 8 12 8 12 4 5 4 5 4 5 10 13 10 13 15 22 15 22 9 21 9 21 16 23 16 23 8 21 8 21 16 24 16 24 15 25 15 25 13 25 13 25 31 32 33 31 32 33 31 32 -5.0833 175.2335 86.017 -153.1329 -36.2128 36.7166 -87.527 156.3491 -145.6159 90.1405 -25.9834 -20.6278 161.7268 161.582 -16.0635 -1.897 178.4279 175.7832 -3.8919 -5.7385 175.0022 -177.6824 3.0583 0.2253 179.4415 -30.5837 153.0493 92.5838 -83.7832 -148.1831 35.4499 -70.9161 109.7521 165.435 -13.8968 44.7033 -134.6285 8.3949 -174.7821 -175.2241 1.5989 174.9759 -3.3534 -1.3751 -179.7043 10.9099 -173.2573 -165.8173 10.0155 -0.6331 179.938 176.0772 -3.3517 -4.807 179.3319 172.6059 -3.2552 0.1665 -179.3419 178.4938 -1.0146 -0.5664 179.7497 178.8576 -0.8264 0.8058 -179.5102 -179.6865 -0.0025 176.8952 -64.0219 57.6171 61.4311 -179.486 -57.847 -62.6187 56.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:18,17,16,15,13,12,10,9,8,7,6,11,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:33OO1NNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s8s9;s4s5s6;s7;s8;s1s2s3;s12;s13s15;s1;s17;s6;s9;s10;s12;s13;s15;s16;s4;s4;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291358 0.000000 2.284596 2.335585 0.000000 2.936804 4.566084 3.254103 0.000000 4.400108 5.161890 3.213920 2.424409 0.000000 2.655673 3.671241 1.493729 2.485215 2.464919 0.000000 4.065811 4.790060 2.498220 3.702403 2.847576 1.514494 0.000000 4.888557 4.980932 2.843988 4.793812 3.432056 2.543213 1.409991 0.000000 3.623034 2.821523 1.433800 4.420991 3.640334 2.535946 2.857256 2.447962 0.000000 4.687264 4.135436 2.419032 5.032458 3.715389 2.899897 2.477159 1.461440 1.345608 0.000000 3.205084 4.338042 2.458103 1.429122 1.287970 1.547652 2.521174 3.459789 3.357125 3.740062 0.000000 4.907921 6.006022 3.774082 4.167325 3.499882 2.513430 1.401073 2.436248 4.254355 3.765191 3.223407 0.000000 6.231343 6.316843 4.240111 5.987787 4.423029 3.827292 2.431537 1.405859 3.720242 2.499663 4.645915 2.804386 0.000000 1.388280 1.211925 1.400951 3.511812 4.212423 2.525777 3.765897 4.204043 2.435904 3.654193 3.259535 4.908214 5.579340 0.000000 6.237934 7.141384 4.902701 5.494921 4.472141 3.800842 2.421652 2.805811 5.082844 4.266704 4.467824 1.396203 2.424105 6.117027 0.000000 6.801537 7.273057 5.088093 6.277331 4.861026 4.312207 2.798093 2.426610 4.867740 3.772892 5.052955 2.423451 1.394818 6.396820 1.400399 0.000000 1.468159 2.720721 3.641570 3.962318 5.724562 4.119375 5.514732 6.315568 4.853789 6.015286 4.535824 6.290499 7.650784 2.424835 7.621244 8.218301 0.000000 2.441972 3.121084 4.305816 4.127298 5.913900 4.876017 6.365068 7.102668 5.391502 6.643504 4.872299 7.226197 8.492386 3.090910 8.586716 9.146004 1.512284 0.000000 2.258510 3.843725 2.132797 2.537057 3.331631 1.131185 2.162372 3.368323 3.388674 3.835799 2.196080 2.691787 4.532265 2.650238 4.049426 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6.333876 5.040951 7.460691 7.186194 8.164009 0.000000 2.061810 3.804291 2.875841 1.023259 3.323349 2.562636 4.040209 5.018526 4.101576 4.978215 2.100821 4.757037 6.344930 2.765756 6.141155 6.820161 3.101413 3.291219 2.384026 4.561675 5.958087 4.478307 7.167760 6.843215 7.904678 1.762331 0.000000 5.240204 6.172481 4.258350 2.590225 1.042205 3.396992 3.830916 4.359568 4.629519 4.634788 1.972188 4.347365 5.224985 5.180917 5.220238 5.602442 6.568580 6.726479 4.050938 5.329516 5.317257 4.450863 5.909199 5.893294 6.487792 2.471172 3.598195 0.000000 2.055003 3.757043 4.328771 4.411110 6.432232 4.560356 5.827299 6.806580 5.623822 6.707757 5.123591 6.359205 8.078363 3.282492 7.703615 8.473602 1.102003 2.200458 3.779093 5.832710 7.681486 5.931577 8.893236 8.284749 9.528332 5.081893 3.404998 6.916097 0.000000 2.117695 2.432205 3.868881 4.958943 6.719171 4.668871 5.858219 6.502615 4.864142 6.074932 5.450480 6.680545 7.797145 2.549707 7.942806 8.438628 1.103367 2.185689 4.196327 4.795898 6.902523 6.539516 8.440142 8.682781 9.478637 5.691284 4.014097 7.303093 1.809035 0.000000 3.449225 4.069641 5.472750 5.281972 7.532949 6.100072 7.536589 8.287423 6.499094 7.797479 6.287369 8.344167 9.671452 4.188718 9.717054 10.314982 2.168047 1.105930 5.647336 6.313841 8.611730 8.044411 10.343855 10.421944 11.398578 5.617272 4.331083 7.799676 2.548561 2.538300 0.000000 2.791052 2.784200 4.242975 4.333988 6.358628 5.099076 6.534682 7.083535 5.066985 6.402696 5.202445 7.553103 8.495091 3.027337 8.887178 9.302432 2.177633 1.102488 4.953327 4.762841 7.129021 7.451497 9.068058 9.714476 10.383617 4.679168 3.525906 6.634428 3.109627 2.511922 1.788237 0.000000 2.754799 3.992908 4.670374 3.686486 6.051025 5.008454 6.518814 7.372013 5.800369 7.008768 4.857466 7.287066 8.764345 3.669616 8.691346 9.348597 2.190530 1.104892 4.620495 5.800963 7.886160 6.943160 9.499645 9.380041 10.444029 3.898677 2.807629 6.196977 2.553534 3.109632 1.786968 1.799588 0.000000 0.8304539 0.2641638 0.2421420 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= 208 208 208 208 208 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 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= 9591 NPrTT= 49251 LenC2= 8702 LenP2D= 28675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.31D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 206 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -817.622894711094 -817.494006625172 0.128888085922 -817.883778094493 -0.389771469321 -817.922672031295 -0.038893936802 -818.017403098293 -0.094731066998 -818.022568125410 -0.005165027117 -818.023306243554 -0.000738118144 -818.023367624184 -0.000061380630 -818.023373587918 -0.000005963734 -818.023514284862 -0.000140696944 -818.023514235694 0.000000049168 -818.023514559227 -0.000000323533 -818.023514873648 -0.000000314421 -818.023514922527 -0.000000048879 -818.023514924433 -0.000000001905 -818.023514924524 -0.000000000091 -818.023514924551 -0.000000000027 -818.023514924543 0.000000000008 -818.023514925 18 8.146840517491e+02 -4.552560215773e+03 1.597592505861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00902180e+00 -1.04839941e+00 2.66554486e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008508198 -0.013330334 0.002976005 -0.036163850 0.054606001 -0.008621966 0.000260103 0.011409363 0.002489229 0.004212807 0.014122988 -0.000361322 0.021302511 0.020665617 0.001511484 -0.006120814 -0.006082312 0.006801974 -0.005132625 -0.001663259 0.003181142 -0.006658013 0.006154622 -0.003908790 -0.023187865 -0.005488282 0.002555696 0.017045751 -0.000841878 -0.002024312 -0.018223177 -0.023682094 0.010010672 -0.006038868 -0.001017818 0.000949209 0.002196890 0.003241320 -0.002392214 0.044934872 -0.037203430 -0.000549762 0.007522317 -0.007266161 0.004011608 0.010885429 0.001908867 0.000822715 0.001889730 -0.004068452 0.009493296 -0.009385693 0.004890963 -0.007757956 0.003881034 0.006449638 -0.015460936 0.001343798 -0.002595344 0.001687551 -0.001573799 0.004434499 -0.001115796 -0.002777359 -0.003964539 0.001559468 0.001573246 0.005031169 -0.001695752 0.003110725 -0.003480308 0.002133009 0.004685556 0.000661728 0.000660487 0.001170469 -0.009119543 -0.011471176 0.000101354 0.003707395 0.010555347 -0.007996779 -0.012390687 -0.010420724 -0.007791810 0.002850019 0.001103935 -0.002348088 -0.001681922 -0.000232961 -0.004288917 -0.001180361 0.003192262 0.000762660 0.001229885 0.001330432 0.002300206 -0.006307348 -0.001011852 0.054606001 0.011562644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.034978772454 -818.036803325561 -0.001824553107 -818.036727842759 0.000075482802 -818.036826011077 -0.000098168318 -818.036827392303 -0.000001381226 -818.036970929866 -0.000143537563 -818.036970966462 -0.000000036595 -818.036971220120 -0.000000253658 -818.036971379287 -0.000000159167 -818.036971405241 -0.000000025954 -818.036971406769 -0.000000001527 -818.036971406775 -0.000000000006 -818.036971406785 -0.000000000011 -818.036971407 13 8.140544572659e+02 -4.529513769669e+03 1.586478818539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 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 -18.815970 -18.756043 -14.058069 -14.009136 -13.962123 -10.052438 -9.974105 -9.967899 -9.960363 -9.936425 -9.912072 -9.910485 -9.903336 -9.900335 -9.900256 -9.899920 -9.899498 -9.898882 -1.017363 -0.936747 -0.891112 -0.856383 -0.780536 -0.769593 -0.723774 -0.708188 -0.700775 -0.663123 -0.636297 -0.602703 -0.564148 -0.555994 -0.534039 -0.528229 -0.498028 -0.481277 -0.475074 -0.464118 -0.455692 -0.432785 -0.423687 -0.412790 -0.407784 -0.400494 -0.391736 -0.384757 -0.368349 -0.364897 -0.361659 -0.353803 -0.345330 -0.337144 -0.322860 -0.317652 -0.306775 -0.302755 -0.291989 -0.285568 -0.263623 -0.240238 -0.237866 -0.217937 -0.199813 -0.197777 -0.177170 -0.062752 -0.032444 -0.021840 -0.002367 0.028745 0.032880 0.061272 0.076486 0.090886 0.096188 0.105677 0.110495 0.117014 0.118364 0.127661 0.131805 0.136371 0.138985 0.149035 0.152764 0.158840 0.166029 0.170121 0.177835 0.185716 0.189565 0.194556 0.202686 0.214033 0.234269 0.240751 0.242223 0.245633 0.249037 0.257956 0.267551 0.273334 0.279328 0.285412 0.294175 0.300555 0.307359 0.318609 0.328000 0.334723 0.343302 0.350009 0.357637 0.362315 0.370834 0.376179 0.379827 0.387903 0.393808 0.398908 0.401535 0.406900 0.413015 0.427468 0.435293 0.437186 0.442406 0.457882 0.468115 0.472568 0.478174 0.486292 0.505175 0.518161 0.526789 0.534378 0.547603 0.561033 0.568612 0.591832 0.595566 0.614395 0.631984 0.646078 0.660735 0.692912 0.699951 0.722101 0.737366 0.748889 0.760038 0.768797 0.792759 0.810277 0.829203 0.833288 0.859773 0.867746 0.883832 0.905352 0.921946 0.929323 0.945359 0.946281 0.967604 0.978028 0.990811 0.999983 1.024360 1.046906 1.052585 1.074406 1.080040 1.088240 1.103460 1.114423 1.133350 1.176998 1.190756 1.218000 1.243355 1.258630 1.281771 1.297566 1.327091 1.368007 1.429039 1.476334 1.484121 1.566723 1.683417 1.746854 22.310755 22.395993 22.475006 22.489713 22.512017 22.566147 22.590700 22.603770 22.663528 22.684282 22.711927 22.735018 22.798034 31.452886 31.508264 31.568514 41.510470 41.552226 29.116402 29.117384 22.045498 22.046188 22.047343 15.958418 15.958239 15.959838 15.956855 15.955780 15.953342 15.953628 15.956765 15.954330 15.953824 15.955566 15.956186 15.954718 2.401131 2.745474 1.950382 1.944284 1.630462 1.938777 1.572871 1.606765 1.585852 1.640900 1.719219 1.610687 1.574515 1.486576 1.510588 1.639483 1.519005 1.459704 1.443822 1.331153 1.348746 1.324106 1.358527 1.580732 1.641348 1.346630 1.517846 1.470574 1.418680 1.478938 1.414021 1.313753 1.352349 1.472573 1.146109 1.344232 1.597812 1.498966 1.469597 1.443322 2.278717 1.902256 1.952837 1.252981 1.705271 1.769897 1.514455 1.616982 1.421808 2.051780 2.009820 1.767266 2.117816 1.446998 1.362066 1.151057 1.463105 1.504191 1.603104 1.716557 1.385673 1.600953 1.241061 1.462302 1.180703 1.368304 1.203265 1.494887 1.319633 1.457338 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-0.00376 0.00210 0.00134 0.00259 -0.00123 0.01066 0.01251 -0.00920 -0.00500 -0.00532 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13236 0.85936 0.94137 0.91157 1.08107 1.12269 1.21923 0.30507 0.34127 0.43314 1.13252 0.85918 0.97215 0.86108 1.18828 1.09490 1.09975 0.36562 0.29522 0.41131 1.15916 0.83107 0.82108 0.71407 0.97300 0.98788 1.12880 0.11475 0.13205 0.34707 1.15911 0.83130 0.81920 0.73886 0.98162 1.11880 1.04308 0.22946 0.43772 0.28635 1.15984 0.83031 0.89004 0.78705 1.05853 0.94546 0.90719 0.34893 0.27282 0.11441 1.17432 0.81390 0.72452 0.73546 0.88440 0.79637 0.92938 0.07242 0.05351 0.16161 1.17434 0.81380 0.75179 0.43390 0.87311 0.89862 0.82471 -0.16576 -0.10433 0.10639 1.17434 0.81385 0.75566 0.44348 0.91908 0.88842 0.80219 -0.13761 -0.13696 0.09291 1.17438 0.81417 0.75981 0.46238 0.95769 0.82981 0.80179 0.05958 0.11271 0.19489 1.17431 0.81403 0.74410 0.57230 0.91557 0.89399 0.82732 0.06205 0.17840 0.21943 1.17455 0.81410 0.78122 0.25255 0.83018 0.79917 0.86903 0.09123 0.17653 0.07351 1.17437 0.81402 0.75241 0.55044 0.91589 0.89234 0.80992 0.08355 0.19373 0.21660 1.17438 0.81401 0.75141 0.56214 0.90855 0.89794 0.80667 0.08749 0.19652 0.22708 1.17447 0.81432 0.79563 0.14682 0.85981 0.81829 0.80018 0.07409 0.06415 0.14134 1.17441 0.81416 0.75441 0.52687 0.91257 0.88568 0.80682 0.04869 0.10834 0.21650 1.17441 0.81415 0.75455 0.53482 0.93194 0.87583 0.79729 0.14666 0.03375 0.17208 1.17446 0.81418 0.75178 0.60290 0.68788 0.99201 0.88782 0.03700 0.17828 0.12198 1.17423 0.81439 0.72749 0.67653 0.88932 0.93315 0.89601 0.16011 0.22101 0.17386 0.51040 0.21381 0.50995 0.21942 0.51308 0.25649 0.51685 0.25278 0.51594 0.25351 0.51624 0.25920 0.51633 0.25914 0.49500 0.20316 0.48180 0.16178 0.50556 0.29050 0.51587 0.26115 0.51009 0.24575 0.50655 0.26979 0.50694 0.23178 0.50959 0.27994 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.347127 -0.280009 -0.208935 -0.645506 -0.314579 -0.345887 0.393431 0.384631 -0.167189 -0.401494 0.137928 -0.403276 -0.426191 0.310890 -0.248422 -0.235496 -0.248280 -0.666101 0.275784 0.270625 0.230431 0.230370 0.230555 0.224564 0.224530 0.301838 0.356418 0.203943 0.222979 0.244159 0.223664 0.261279 0.210474 0.00000 -1.11345943e+00 -1.09356370e+00 2.21817648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8301 -2.7796 0.5638 4.0067 -91.8379 -100.9931 -102.0266 14.4589 2.0148 -2.2075 6.4480 -2.7072 -3.7407 14.4589 2.0148 -2.2075 -10.4831 31.1218 -20.5957 14.6775 -9.6720 28.7270 -21.6299 -5.2996 -25.6764 -17.4822 -4071.7138 -1090.9602 -667.4507 74.6355 15.7285 -13.0656 -18.7165 31.6492 23.2833 -951.5376 -856.2171 -230.6976 -62.4909 43.3982 -16.1260 0 -818.0369714 9.347E-9 1.081E-4 4.7939077,-2.0127702,-2.7811376,10.7498268,1.4979621,-1.6411891 C01 [X(C13H15N3O2)] -1.1134594 -1.0935637 0.2218176 @ -0.000064621 -0.000041230 0.000167984 -0.000019962 0.000117426 0.000033209 0.000153285 0.000122668 0.000016796 0.000004018 -0.000083704 -0.000218495 0.000134763 0.000058406 -0.000040275 -0.000301068 0.000394271 -0.000097612 0.000129236 0.000051258 0.000044935 -0.000032439 -0.000022318 0.000034814 -0.000010471 -0.000038833 0.000068817 0.000056554 -0.000024733 -0.000001944 -0.000100515 -0.000352180 0.000134241 0.000090371 0.000089060 -0.000034478 0.000027555 -0.000139448 0.000079767 0.000411509 -0.000172629 -0.000264120 -0.000071169 0.000067998 -0.000055493 -0.000126444 -0.000024678 -0.000030400 -0.000072450 0.000032151 -0.000011548 -0.000101302 -0.000011743 -0.000166943 -0.000015841 -0.000116483 0.000140797 0.000019766 0.000041877 -0.000025751 -0.000062867 -0.000029538 0.000044141 0.000021975 0.000041247 -0.000017538 -0.000030413 -0.000049291 0.000028614 -0.000035833 0.000030036 -0.000038676 -0.000058009 -0.000013237 0.000010482 0.000061592 0.000115652 0.000134121 0.000013870 0.000107238 0.000023022 -0.000040598 -0.000023343 -0.000146286 -0.000016956 -0.000052316 -0.000008418 -0.000027286 -0.000065634 0.000005599 0.000037929 -0.000022400 0.000028275 0.000034262 -0.000047084 0.000094503 -0.000008440 0.000061535 0.000067862 230.1579999999999 AuxInfo=1/0/N:18,17,16,15,13,12,10,9,8,7,6,11,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:33OO1NNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s8s9;s4s5s6;s7;s8;s1s2s3;s12;s13s15;s1;s17;s6;s9;s10;s12;s13;s15;s16;s4;s4;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000267695 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:18,17,16,15,13,12,10,9,8,7,6,11,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:33OO1NNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s8s9;s4s5s6;s7;s8;s1s2s3;s12;s13s15;s1;s17;s6;s9;s10;s12;s13;s15;s16;s4;s4;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19690.inp" -scrdir="/scratch/" chk=000267695-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 000267695 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000435 0.000121 0.070104 0.020354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.718669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.9435418234 210 492 210 65 65 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 0 230.1579999999999 AuxInfo=1/0/N:18,17,16,15,13,12,10,9,8,7,6,11,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:33OO1NNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s8s9;s4s5s6;s7;s8;s1s2s3;s12;s13s15;s1;s17;s6;s9;s10;s12;s13;s15;s16;s4;s4;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354441 0.000000 2.318975 2.353497 0.000000 2.937106 4.398484 3.043993 0.000000 4.654780 5.529534 3.427354 2.434817 0.000000 2.731696 3.723038 1.502271 2.459179 2.477980 0.000000 4.105739 4.773626 2.490267 3.776827 2.795345 1.522190 0.000000 4.948468 4.961987 2.850448 4.703585 3.358486 2.546663 1.424667 0.000000 3.641009 2.798307 1.422365 4.072395 3.800579 2.515531 2.857241 2.460408 0.000000 4.737749 4.122107 2.426095 4.746259 3.734937 2.883810 2.484278 1.463537 1.364751 0.000000 3.363683 4.486213 2.506263 1.396434 1.311064 1.557188 2.551043 3.413613 3.304634 3.647666 0.000000 4.934204 5.968248 3.762056 4.472266 3.417700 2.543001 1.408065 2.453065 4.254670 3.777435 3.332148 0.000000 6.299449 6.289741 4.255430 5.963904 4.292206 3.844531 2.452980 1.419395 3.749859 2.522360 4.611179 2.821044 0.000000 1.417338 1.256848 1.390875 3.340684 4.493268 2.546348 3.739732 4.193602 2.412176 3.650434 3.365900 4.866438 5.571908 0.000000 6.286949 7.106753 4.912008 5.785397 4.344384 3.844838 2.450574 2.838494 5.108068 4.299766 4.554854 1.414267 2.446033 6.092100 0.000000 6.870943 7.244201 5.108600 6.420701 4.711302 4.351336 2.831894 2.457629 4.903987 3.808800 5.079032 2.447421 1.410230 6.387392 1.415117 0.000000 1.496387 2.753210 3.679241 4.097680 6.075836 4.223423 5.558866 6.368511 4.863992 6.057333 4.775520 6.317811 7.704529 2.454608 7.660326 8.272436 0.000000 2.497059 3.281780 4.448145 4.230801 6.440589 5.056676 6.517547 7.260819 5.502170 6.783585 5.201823 7.371825 8.656726 3.228322 8.747412 9.318007 1.530638 0.000000 2.285645 3.869298 2.102552 2.591719 3.240285 1.103319 2.163440 3.400346 3.367436 3.846703 2.160848 2.704343 4.586391 2.630192 4.099911 4.866529 3.673692 4.680886 0.000000 3.942835 2.442362 2.124261 4.628566 4.620459 3.457891 3.945805 3.477193 1.091437 2.174732 4.093888 5.340432 4.671303 2.562442 6.181591 5.901969 4.930475 5.384063 4.218154 0.000000 5.713232 4.777204 3.412834 5.685198 4.506621 3.965952 3.472992 2.220853 2.124618 1.093893 4.595293 4.666446 2.779459 4.521497 4.955826 4.182767 6.966929 7.618731 4.940336 2.512786 0.000000 4.768412 6.202282 4.116272 4.265697 3.642809 2.745172 2.171487 3.446144 4.898730 4.653279 3.376591 1.097011 3.917944 5.017524 2.178339 3.440766 6.061443 7.120179 2.509891 5.954796 5.616496 0.000000 7.061036 6.728893 4.887355 6.775799 5.037536 4.720318 3.444958 2.177198 4.090626 2.748127 5.432652 3.917771 1.096788 6.174099 3.441393 2.178341 8.432087 9.334405 5.534067 4.841778 2.555147 5.014703 0.000000 7.043400 8.048774 5.882030 6.491153 5.109205 4.720096 3.441208 3.934015 6.174807 5.395017 5.343171 2.179877 3.439778 6.995514 1.095524 2.182139 8.363416 9.485227 4.808635 7.252228 6.037462 2.507867 4.348315 0.000000 7.954906 8.264928 6.173576 7.478566 5.658397 5.446654 3.927707 3.449412 5.874716 4.695020 6.126504 3.441282 2.176361 7.450041 2.180734 1.095843 9.343270 10.407254 5.945311 6.827095 4.889690 4.346853 2.509522 2.514381 0.000000 3.786605 5.138088 3.946802 1.018434 2.727631 3.414531 4.631849 5.481193 4.834775 5.476334 2.104496 5.271816 6.690086 4.193188 6.521994 7.139640 4.773939 4.618386 3.591032 5.299006 6.333877 5.040952 7.460691 7.186194 8.164010 0.000000 2.061810 3.804291 2.875841 1.023259 3.323349 2.562636 4.040208 5.018526 4.101576 4.978214 2.100821 4.757037 6.344929 2.765756 6.141155 6.820161 3.101413 3.291218 2.384026 4.561674 5.958087 4.478308 7.167760 6.843215 7.904679 1.762332 0.000000 5.240205 6.172481 4.258350 2.590225 1.042205 3.396992 3.830916 4.359569 4.629519 4.634787 1.972188 4.347366 5.224985 5.180916 5.220239 5.602443 6.568580 6.726478 4.050939 5.329516 5.317257 4.450864 5.909200 5.893294 6.487792 2.471172 3.598195 0.000000 2.055003 3.757043 4.328770 4.411110 6.432232 4.560355 5.827299 6.806580 5.623821 6.707757 5.123591 6.359205 8.078363 3.282492 7.703615 8.473602 1.102003 2.200458 3.779092 5.832710 7.681486 5.931578 8.893236 8.284748 9.528332 5.081893 3.404997 6.916097 0.000000 2.117695 2.432205 3.868881 4.958943 6.719171 4.668871 5.858219 6.502614 4.864141 6.074932 5.450480 6.680545 7.797145 2.549708 7.942806 8.438628 1.103367 2.185689 4.196327 4.795897 6.902523 6.539516 8.440142 8.682781 9.478638 5.691285 4.014097 7.303093 1.809036 0.000000 3.449225 4.069641 5.472749 5.281973 7.532949 6.100071 7.536589 8.287423 6.499093 7.797479 6.287368 8.344167 9.671451 4.188718 9.717054 10.314982 2.168047 1.105930 5.647336 6.313841 8.611729 8.044411 10.343855 10.421944 11.398578 5.617273 4.331082 7.799676 2.548561 2.538300 0.000000 2.791052 2.784201 4.242975 4.333988 6.358628 5.099076 6.534682 7.083536 5.066985 6.402697 5.202444 7.553104 8.495091 3.027338 8.887178 9.302433 2.177633 1.102488 4.953328 4.762841 7.129021 7.451498 9.068059 9.714476 10.383618 4.679169 3.525906 6.634429 3.109627 2.511922 1.788237 0.000000 2.754799 3.992908 4.670374 3.686486 6.051024 5.008454 6.518813 7.372013 5.800368 7.008768 4.857465 7.287066 8.764344 3.669617 8.691345 9.348598 2.190530 1.104892 4.620495 5.800964 7.886160 6.943160 9.499645 9.380041 10.444029 3.898677 2.807628 6.196977 2.553534 3.109633 1.786969 1.799589 0.000000 C13H15N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:18,17,16,15,13,12,10,9,8,7,6,11,14,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:33OO1NNN2CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3;s8s9;s4s5s6;s7;s8;s1s2s3;s12;s13s15;s1;s17;s6;s9;s10;s12;s13;s15;s16;s4;s4;s5;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8304539 0.2641638 0.2421420 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= 9591 NPrTT= 49251 LenC2= 8702 LenP2D= 28675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.31D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -817.640147280488 -817.427798389510 0.212348890978 -817.883862190367 -0.456063800857 -817.948249917061 -0.064387726694 -818.026772694307 -0.078522777246 -818.035483115898 -0.008710421591 -818.036825300733 -0.001342184835 -818.036903664839 -0.000078364106 -818.036946703832 -0.000043038992 -818.036898137535 0.000048566297 -818.036897909969 0.000000227566 -818.036898504106 -0.000000594137 -818.036898600152 -0.000000096046 -818.036898634474 -0.000000034322 -818.036898638271 -0.000000003797 -818.036898638381 -0.000000000110 -818.036898638432 -0.000000000051 -818.036898638445 -0.000000000013 -818.036898638 18 8.140548295961e+02 -4.529514676130e+03 1.586479406073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 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= 9.43D-15 1.00D-09 XBig12= 6.30D+02 1.71D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.83D+02 2.42D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 7.15D-01 6.97D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 3.41D-04 1.87D-03. 71 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 4.62D-08 1.58D-05. 11 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 5.34D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.37D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.965 2.793 142.757 -4.858 -19.794 123.616 484.792 23.947 270.231 -4.118 -69.529 224.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2404.500S Fri Mar 2 07:39:32 2018 -18.81594 -18.75604 -14.05805 -14.00915 -13.96214 -10.05243 -9.97411 -9.96789 -9.96036 -9.93640 -9.91205 -9.91047 -9.90334 -9.90032 -9.90024 -9.89991 -9.89949 -9.89887 -1.01735 -0.93674 -0.89111 -0.85639 -0.78053 -0.76960 -0.72377 -0.70818 -0.70077 -0.66312 -0.63629 -0.60270 -0.56414 -0.55599 -0.53404 -0.52822 -0.49803 -0.48128 -0.47508 -0.46411 -0.45569 -0.43278 -0.42368 -0.41278 -0.40778 -0.40049 -0.39173 -0.38475 -0.36834 -0.36490 -0.36165 -0.35380 -0.34532 -0.33714 -0.32285 -0.31765 -0.30677 -0.30275 -0.29198 -0.28556 -0.26362 -0.24023 -0.23786 -0.21793 -0.19983 -0.19778 -0.17716 -0.06274 -0.03243 -0.02184 -0.00237 0.02876 0.03289 0.06128 0.07650 0.09089 0.09618 0.10569 0.11050 0.11702 0.11836 0.12766 0.13181 0.13638 0.13899 0.14905 0.15277 0.15884 0.16603 0.17014 0.17785 0.18573 0.18958 0.19458 0.20271 0.21405 0.23428 0.24076 0.24223 0.24566 0.24906 0.25808 0.26755 0.27336 0.27934 0.28544 0.29421 0.30057 0.30737 0.31862 0.32801 0.33473 0.34334 0.35002 0.35762 0.36235 0.37085 0.37620 0.37981 0.38790 0.39385 0.39893 0.40157 0.40693 0.41302 0.42750 0.43536 0.43719 0.44241 0.45788 0.46814 0.47258 0.47820 0.48629 0.50513 0.51818 0.52680 0.53440 0.54763 0.56107 0.56866 0.59186 0.59556 0.61442 0.63201 0.64613 0.66080 0.69295 0.69995 0.72212 0.73735 0.74888 0.76017 0.76880 0.79276 0.81031 0.82922 0.83328 0.85980 0.86776 0.88386 0.90536 0.92196 0.92935 0.94536 0.94628 0.96762 0.97805 0.99083 0.99997 1.02437 1.04692 1.05260 1.07442 1.08005 1.08827 1.10347 1.11442 1.13336 1.17699 1.19076 1.21799 1.24343 1.25863 1.28179 1.29755 1.32709 1.36801 1.42905 1.47636 1.48414 1.56671 1.68342 1.74686 22.31077 22.39600 22.47501 22.48972 22.51201 22.56616 22.59071 22.60377 22.66353 22.68430 22.71194 22.73504 22.79805 31.45288 31.50827 31.56850 41.51049 41.55223 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.347230 -0.280053 -0.208966 -0.645596 -0.314565 -0.346173 0.393630 0.384616 -0.167170 -0.401487 0.138103 -0.403363 -0.426163 0.311061 -0.248402 -0.235525 -0.248155 -0.666126 0.275853 0.270695 0.230431 0.230335 0.230555 0.224523 0.224541 0.301832 0.356415 0.203931 0.222940 0.244119 0.223664 0.261259 0.210472 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 N N N C C C C C C C C C C C C C -0.347230 -0.280053 -0.208966 0.012652 -0.110635 -0.070320 0.393630 0.384616 0.103525 -0.171056 0.138103 -0.173028 -0.195608 0.311061 -0.023879 -0.010985 0.218904 0.029269 0.00000 -1.16118718e+00 1.00348616e+00 -3.60855521e-01 2.54964687e+02 2.79340144e+00 1.42757482e+02 -4.85824202e+00 -1.97936800e+01 1.23616143e+02 -10.8900 -4.8552 -0.0003 0.0008 0.0010 3.5578 41.2437 44.1566 55.8947 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 41.1989 43.9302 55.8892 74.5597 90.0002 104.3484 134.4102 142.0435 186.5804 219.9621 248.7194 277.4871 309.7523 334.6738 343.2595 359.2956 405.3071 418.6699 444.8346 478.7029 493.5816 516.1609 541.0218 567.9155 577.5205 588.1796 639.4784 666.8656 685.2073 720.5051 743.0377 752.3019 788.0696 790.2046 802.9223 824.6314 835.1239 861.9943 883.9498 896.8895 924.7789 935.5119 947.5782 982.4462 989.9183 1034.0532 1038.9483 1057.0158 1076.1289 1095.0876 1104.0189 1126.9657 1153.2869 1173.4164 1210.2370 1223.8908 1237.3405 1255.9061 1277.0721 1280.0143 1295.6598 1343.4970 1356.5080 1361.5467 1384.0928 1389.7979 1412.1691 1447.4942 1455.2323 1463.3994 1483.1287 1494.2603 1582.7455 1614.0100 1620.4451 1638.9195 1641.4756 1649.3667 2989.5005 3033.8753 3047.3352 3080.3479 3095.8244 3116.8721 3119.6007 3123.0760 3139.7049 3157.7325 3160.7522 3196.7887 3310.7931 3461.7155 3637.7677 3.6965 3.2062 4.9272 4.9562 4.9755 6.5026 3.0172 5.0925 3.0355 1.3285 4.5882 4.7876 3.0067 5.9244 4.3106 4.6452 3.7949 2.9633 1.2609 3.1907 3.9297 5.9184 3.7677 3.2989 1.6781 1.8053 5.5791 4.7283 5.6846 3.2786 2.9256 1.4289 3.6161 1.6282 1.3717 1.5327 3.2513 2.0036 2.8361 2.8759 4.3963 1.3063 1.4317 1.3356 2.8965 2.6611 3.7773 1.5569 1.6418 2.1515 2.0870 1.6000 1.6537 1.0609 1.7918 1.9229 2.1075 1.5483 2.6486 1.1888 1.6021 1.4075 2.4455 1.4879 5.0845 1.2567 2.0734 2.4273 1.0976 1.0472 1.0522 2.9953 6.8668 2.7523 1.8566 7.8664 3.8815 6.6959 1.0363 1.0592 1.0841 1.0982 1.1021 1.0865 1.1066 1.0889 1.0938 1.0893 1.0999 1.0982 1.0761 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