Gaussian 09 GINC-KIMIK2032 CBGUSER 000287756 EM64L-G09RevD.01 9-Apr-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 268.18609999999984 0 1 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,11,12,15,7,8,9,16,5,6,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:33O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;;s5s7;s1s3s7;s7;s8;s3s5;s10;s11s13;s6;s2s4s6;s15;s15;s17;s18;s19s20;s10;s11;s12;s4;s13;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19371.inp" -scrdir="/scratch/" chk=000287756.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 000287756 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 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 20 21 9 16 4 9 12 16 25 8 12 15 16 28 8 9 10 11 13 22 14 23 24 14 26 27 17 18 19 29 20 30 21 31 21 32 33 1.215 1.2134 1.4096 1.4537 1.4253 1.4682 1.0425 1.4114 1.309 1.4378 1.4049 1.0227 1.4175 1.4628 1.414 1.4162 1.3844 1.0938 1.3845 1.0917 1.1048 1.413 1.0893 1.0919 1.4105 1.4035 1.3952 1.0867 1.3965 1.0951 1.399 1.0901 1.3981 1.0907 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 16 8 15 15 16 8 8 9 5 5 7 1 1 3 7 7 13 8 8 14 3 3 5 10 10 14 11 11 13 6 6 17 2 2 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 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 20 20 20 21 21 21 9 12 12 16 25 25 12 16 28 28 9 10 10 7 11 11 3 7 7 13 22 22 14 23 23 5 24 24 14 26 26 13 27 27 17 18 18 4 6 6 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 119.7451 117.686 122.5374 113.9903 109.5237 116.0049 120.1374 124.6207 115.5126 119.6205 120.6119 119.6609 119.7255 121.404 118.7335 119.862 117.3303 129.1232 113.5219 119.8894 118.8147 121.2958 119.3904 118.9167 121.6926 121.7179 117.0962 121.1859 120.2832 120.3539 119.3628 120.9133 119.9765 119.1101 116.7213 122.5802 120.6941 120.7854 125.6989 113.2581 119.1381 121.1198 119.7419 119.0886 120.847 120.0643 120.5812 119.5211 119.8976 120.7531 119.2968 119.9501 119.7447 120.0995 120.1558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 12 12 4 4 12 12 4 4 9 9 3 3 25 25 12 12 8 8 16 16 28 28 15 15 28 28 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 22 22 8 8 23 23 10 10 26 26 6 6 18 18 6 6 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 9 9 9 9 12 12 12 12 16 16 16 16 8 8 12 12 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 25 16 25 1 7 1 7 5 24 5 24 2 6 2 6 7 11 3 24 17 18 17 18 2 4 2 4 5 11 5 11 1 3 1 3 13 22 13 22 14 23 14 23 14 26 14 26 13 27 13 27 11 27 11 27 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 103.7053 -28.1291 -74.3065 153.8591 0.8679 179.2315 178.7795 -2.8569 -178.7945 1.2858 3.2532 -176.6666 28.6821 -156.8262 157.2984 -28.2098 0.0709 -179.667 -1.6986 178.2179 174.8411 -5.9245 0.586 179.8204 4.5594 -169.6124 178.5945 4.4227 0.0959 179.8308 -179.4148 0.3202 179.3686 1.2425 -1.1211 -179.2471 -0.2939 179.7593 -179.8089 0.2443 179.5657 -0.2528 -0.1763 -179.9948 0.1241 -179.9128 -179.9304 0.0327 0.0052 -179.9365 179.8185 -0.1232 0.0214 179.9636 -179.9421 0.0001 179.1345 -0.7434 -0.1153 -179.9932 -179.1548 0.7973 0.05 -179.9979 0.119 -179.9102 179.9987 -0.0306 0.0124 179.9792 -179.9401 0.0267 -0.0583 179.9628 179.971 -0.0078 -0.0086 179.9702 -179.9752 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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= 9297 LenP2D= 29932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.85D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00812 0.00998 0.01180 0.01368 0.01381 0.01616 0.01636 0.01682 0.01759 0.01818 0.02002 0.02005 0.02017 0.02055 0.02085 0.02090 0.02101 0.02107 0.02108 0.02113 0.02118 0.02125 0.02131 0.02138 0.02146 0.02195 0.02772 0.04133 0.05336 0.13129 0.15605 0.15777 0.15996 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16464 0.21961 0.22000 0.22006 0.22363 0.22580 0.22865 0.23299 0.23470 0.23788 0.24175 0.24578 0.24856 0.25384 0.26044 0.27119 0.30630 0.33231 0.33433 0.34378 0.34577 0.34602 0.34697 0.34746 0.34820 0.34914 0.35101 0.35193 0.36203 0.36991 0.38612 0.40469 0.40733 0.40866 0.41153 0.41521 0.42560 0.43163 0.43422 0.43605 0.43945 0.44606 0.45209 0.45753 0.45919 0.46804 0.47035 0.51612 0.52829 0.61463 0.82143 0.97388 RFO step: Lambda=-2.70132954D-07. 1 2 3 0.00168119 0.00000149 0.00000000 0.00000069 0.00000036 0.00000036 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.40742 2.38282 2.66695 2.71163 2.64248 2.70704 1.95714 2.66177 2.49291 2.69660 2.63077 1.93298 2.71622 2.76361 2.68574 2.68870 2.65114 2.06895 2.65242 2.06720 2.06083 2.69401 2.06913 2.07003 2.68541 2.68285 2.66316 2.07514 2.66806 2.06221 2.67278 2.07016 2.67117 2.07063 2.06914 1.99922 2.12733 2.15495 2.07125 1.87686 2.09008 2.05596 2.22755 2.00997 2.04489 2.08524 2.10034 2.09759 2.13736 2.06899 2.07678 2.06990 2.23198 1.98111 2.09081 2.06791 2.12447 2.09639 2.05814 2.12865 2.15031 2.02508 2.10768 2.09608 2.09579 2.09132 2.10596 2.08945 2.08778 2.04123 2.15030 2.09166 2.14172 2.20614 1.93399 2.09847 2.09466 2.09005 2.07940 2.08909 2.11470 2.09932 2.08504 2.09883 2.11733 2.07386 2.09199 2.08019 2.10029 2.10270 2.22281 -0.22060 -0.97899 2.86079 0.01267 3.13455 -3.06764 0.05424 -3.13162 0.02617 -0.05568 3.10210 0.21729 -2.97649 2.57500 -0.61878 0.02290 -3.12926 0.01381 3.13847 -3.13918 0.00186 0.04639 -3.09576 -0.04703 -3.13406 3.04983 -0.03721 -0.01968 3.13253 3.12874 -0.00224 3.10197 -0.01770 -0.04644 3.11708 0.00403 -3.14066 -3.13069 0.00781 -3.13251 0.00996 -0.00112 3.14136 -0.00246 3.13942 -3.14085 0.00103 0.00270 -3.13970 -3.13981 0.00097 -0.00091 3.14149 3.14040 -0.00039 -3.14039 0.00353 0.00174 -3.13752 3.14155 0.00064 -0.00062 -3.14152 -0.00133 3.14146 3.13794 -0.00245 -0.00093 3.14151 3.13997 -0.00078 -0.00020 -3.14099 3.14019 -0.00060 0.00134 -3.14106 -3.14110 -0.00031 -0.00002 -0.00002 -0.00006 -0.00001 -0.00008 0.00003 -0.00001 -0.00001 0.00009 0.00001 -0.00004 0.00001 -0.00001 -0.00009 -0.00003 0.00000 -0.00007 0.00000 -0.00008 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00006 -0.00002 -0.00005 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 0.00005 -0.00008 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00004 0.00001 0.00004 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00010 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00008 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 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-0.00009 0.00027 -0.00020 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00008 -0.00003 -0.00019 0.00013 0.00008 0.00002 -0.00005 0.00004 0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00002 -0.00141 0.00020 -0.00133 0.00027 0.00127 0.00074 0.00120 0.00067 -0.00186 0.00025 -0.00178 0.00033 0.00060 0.00095 -0.00109 -0.00074 -0.00043 -0.00077 0.00158 -0.00062 -0.00261 -0.00272 -0.00187 -0.00199 0.00122 0.00087 0.00048 0.00013 -0.00058 -0.00023 -0.00026 0.00009 -0.00018 0.00043 -0.00049 0.00011 -0.00003 -0.00012 0.00029 0.00020 0.00027 0.00029 -0.00006 -0.00004 -0.00006 -0.00009 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00008 0.00004 0.00012 0.00008 -0.00024 -0.00043 -0.00013 -0.00032 0.00021 0.00052 0.00009 0.00041 -0.00001 0.00002 0.00018 0.00020 0.00010 -0.00007 -0.00022 -0.00039 0.00019 0.00008 0.00016 0.00005 -0.00024 -0.00013 -0.00007 0.00005 2.40747 2.38281 2.66690 2.71171 2.64221 2.70734 1.95708 2.66170 2.49308 2.69656 2.63065 1.93301 2.71625 2.76338 2.68573 2.68875 2.65103 2.06895 2.65230 2.06721 2.06085 2.69397 2.06911 2.07002 2.68536 2.68284 2.66306 2.07512 2.66801 2.06220 2.67274 2.07013 2.67107 2.07061 2.06912 1.99927 2.12723 2.15502 2.07096 1.87655 2.08953 2.05591 2.22777 2.00998 2.04464 2.08517 2.10038 2.09761 2.13743 2.06905 2.07666 2.06956 2.23230 1.98112 2.09083 2.06787 2.12449 2.09646 2.05806 2.12866 2.15021 2.02535 2.10748 2.09606 2.09582 2.09131 2.10598 2.08944 2.08776 2.04118 2.15038 2.09163 2.14153 2.20627 1.93407 2.09849 2.09460 2.09009 2.07940 2.08913 2.11465 2.09932 2.08504 2.09882 2.11733 2.07383 2.09203 2.08020 2.10026 2.10273 2.22140 -0.22040 -0.98032 2.86107 0.01395 3.13529 -3.06644 0.05491 -3.13348 0.02642 -0.05746 3.10244 0.21789 -2.97554 2.57392 -0.61951 0.02247 -3.13003 0.01539 3.13785 3.14140 -0.00086 0.04451 -3.09775 -0.04581 -3.13320 3.05031 -0.03708 -0.02026 3.13229 3.12848 -0.00215 3.10179 -0.01726 -0.04693 3.11720 0.00400 -3.14078 -3.13039 0.00801 -3.13225 0.01025 -0.00118 3.14132 -0.00251 3.13933 -3.14081 0.00103 0.00268 -3.13968 -3.13985 0.00097 -0.00083 3.14154 3.14051 -0.00031 -3.14063 0.00310 0.00161 -3.13784 -3.14143 0.00116 -0.00053 -3.14112 -0.00134 3.14148 3.13811 -0.00225 -0.00083 3.14143 3.13975 -0.00118 -0.00001 -3.14091 3.14035 -0.00055 0.00110 -3.14118 -3.14117 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000027 0.006917 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.903666e-07 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 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 20 21 9 16 4 9 12 16 25 8 12 15 16 28 8 9 10 11 13 22 14 23 24 14 26 27 17 18 19 29 20 30 21 31 21 32 33 1.274 1.2609 1.4113 1.4349 1.3983 1.4325 1.0357 1.4085 1.3192 1.427 1.3921 1.0229 1.4374 1.4624 1.4212 1.4228 1.4029 1.0948 1.4036 1.0939 1.0905 1.4256 1.0949 1.0954 1.4211 1.4197 1.4093 1.0981 1.4119 1.0913 1.4144 1.0955 1.4135 1.0957 1.0949 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0 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 4 4 9 3 3 16 8 15 15 16 8 8 9 5 5 7 1 1 3 7 7 13 8 8 14 3 3 5 10 10 14 11 11 13 6 6 17 2 2 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 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 20 20 20 21 21 21 9 12 12 16 25 25 12 16 28 28 9 10 10 7 11 11 3 7 7 13 22 22 14 23 23 5 24 24 14 26 26 13 27 27 17 18 18 4 6 6 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 114.5471 121.8873 123.4694 118.6736 107.5363 119.7529 117.7976 127.6294 115.1625 117.1634 119.4752 120.3408 120.1828 122.4619 118.5445 118.9908 118.5968 127.8829 113.509 119.7945 118.4823 121.7229 120.1146 117.9225 121.9629 123.2035 116.0286 120.7613 120.0963 120.08 119.8237 120.6626 119.7166 119.6208 116.954 123.2029 119.8431 122.7117 126.4025 110.8095 120.2336 120.015 119.7513 119.1406 119.6958 121.1637 120.2821 119.4637 120.2541 121.3142 118.8237 119.8621 119.1864 120.3376 120.476 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 12 12 4 4 12 12 4 4 9 9 3 3 25 25 12 12 8 8 16 16 28 28 15 15 28 28 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 7 7 22 22 8 8 23 23 10 10 26 26 6 6 18 18 6 6 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 9 9 9 9 12 12 12 12 16 16 16 16 8 8 12 12 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 25 16 25 1 7 1 7 5 24 5 24 2 6 2 6 7 11 3 24 17 18 17 18 2 4 2 4 5 11 5 11 1 3 1 3 13 22 13 22 14 23 14 23 14 26 14 26 13 27 13 27 11 27 11 27 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 127.3574 -12.6392 -56.0921 163.9113 0.726 179.5965 -175.7627 3.1077 -179.4285 1.4993 -3.1904 177.7374 12.4497 -170.5402 147.5367 -35.4532 1.312 -179.2935 0.7914 179.8211 180.1382 0.1064 2.6577 -177.3741 -2.6944 -179.5686 174.7425 -2.1318 -1.1276 179.4805 179.2635 -0.1284 177.7296 -1.0139 -2.6609 178.5957 0.2309 -179.9466 -179.3752 0.4473 -179.4798 0.5709 -0.0639 179.9868 -0.1409 179.8757 -179.9575 0.059 0.1547 -179.8917 -179.898 0.0555 -0.0521 179.9944 179.9314 -0.0221 -179.9309 0.2024 0.0998 -179.7669 -180.0026 0.0366 -0.0352 -179.996 -0.0763 179.9923 179.7907 -0.1406 -0.0533 179.995 179.9069 -0.0448 -0.0114 -179.9654 179.9195 -0.0345 0.0768 -179.9692 -179.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.18609999999984 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,11,12,15,7,8,9,16,5,6,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:33O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;;s5s7;s1s3s7;s7;s8;s3s5;s10;s11s13;s6;s2s4s6;s15;s15;s17;s18;s19s20;s10;s11;s12;s4;s13;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197157 0.000000 2.282831 2.734600 0.000000 2.714845 2.334895 1.409638 0.000000 4.106017 3.988532 2.388879 3.638898 0.000000 4.243653 2.331490 3.622253 2.399667 5.680735 0.000000 2.420466 4.686476 2.439363 3.751054 2.467027 5.759864 0.000000 3.658673 4.758261 2.767228 4.174724 1.411395 6.258870 1.417482 0.000000 1.214954 3.773067 1.453746 2.476672 2.898303 4.425946 1.462782 2.502137 0.000000 2.944489 5.906757 3.753418 4.954575 3.749535 6.817752 1.414034 2.447965 2.488063 0.000000 4.865189 6.023064 4.183080 5.589573 2.433030 7.645303 2.452367 1.416240 3.795849 2.822410 0.000000 3.594433 2.936303 1.425273 2.425997 1.309035 4.454898 2.808313 2.358144 2.524601 4.220719 3.632505 0.000000 4.324672 6.935317 4.860325 6.161445 4.216753 8.076753 2.422185 2.805552 3.756060 1.384372 2.433843 5.015835 0.000000 5.115995 6.980988 5.028253 6.423317 3.697150 8.435482 2.801580 2.418093 4.264344 2.426100 1.384513 4.774932 1.413015 0.000000 5.539394 2.937825 4.906226 3.769370 6.761794 1.437845 6.984940 7.409895 5.717877 8.024981 8.753357 5.567954 9.247773 9.568908 0.000000 3.574183 1.213446 2.413627 1.468190 4.302000 1.404924 4.610249 4.945922 3.411128 5.787713 6.317525 3.098185 6.964041 7.186624 2.517254 0.000000 6.408270 4.327082 6.046974 4.794660 8.046962 2.425038 8.118759 8.652238 6.769986 9.086768 10.021106 6.819419 10.366332 10.784973 1.410511 3.750186 0.000000 6.210517 2.818441 5.330129 4.438075 6.803858 2.492132 7.288117 7.531156 6.197960 8.359238 8.780890 5.721695 9.469759 9.655035 1.403545 2.994377 2.445525 0.000000 7.696564 5.287983 7.298475 6.095829 9.173539 3.708352 9.338148 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8.892884 10.439675 10.228330 10.945075 0.000000 5.851847 6.470539 4.768221 6.156599 2.622159 8.211632 3.445463 2.163028 4.664968 3.938600 1.093917 3.935308 3.461768 2.189145 9.335307 6.852360 10.613091 9.392166 11.788054 10.710057 11.840974 5.032972 0.000000 4.446343 2.533051 2.117313 2.631638 2.097899 4.116101 3.884457 3.344595 3.443365 5.305072 4.527806 1.090545 6.097618 5.770996 5.129014 2.850149 6.389409 5.257430 7.518794 6.589244 7.613883 5.927679 4.650145 0.000000 2.076612 3.232591 1.986242 1.035671 4.365473 2.560142 3.800377 4.568962 2.354440 4.776363 5.969489 3.271040 6.111472 6.612653 3.967081 2.144106 4.733148 4.925256 6.119052 6.264486 6.783253 4.682395 6.679367 3.605410 0.000000 5.052252 8.207180 5.853032 7.050771 5.347325 9.146102 3.438109 3.939373 4.666498 2.169544 3.445038 6.100202 1.094939 2.187209 10.406105 8.083339 11.407165 10.841390 12.685799 12.182764 13.051415 2.527451 4.364284 7.178569 6.937442 0.000000 6.248558 8.184043 6.093868 7.483085 4.598606 9.636198 3.919390 3.440887 5.381776 3.438532 2.166647 5.751535 2.185406 1.095415 10.842059 8.367865 12.024142 11.044762 13.257751 12.382883 13.431396 4.359136 2.525801 6.687727 7.706318 2.511578 0.000000 4.227283 3.239813 3.810044 2.406929 6.026904 1.022891 5.964420 6.548210 4.543770 6.992051 7.969446 4.746886 8.317439 8.743298 2.079379 2.069920 2.529604 3.381076 3.935965 4.520680 4.755597 6.868853 8.547850 4.582985 2.271522 9.153101 9.829214 0.000000 6.290182 4.916585 6.074131 4.680969 8.240099 2.636808 8.192671 8.801627 6.759821 9.148499 10.218119 6.945835 10.497728 10.977575 2.187797 4.027065 1.098115 3.453675 2.174361 3.912484 3.441610 8.918105 10.779642 6.645464 4.489496 11.284155 12.063569 2.287888 0.000000 6.326418 2.217075 4.960344 4.194922 6.181296 2.752751 7.049445 7.065758 6.052003 8.253250 8.291258 5.108981 9.300666 9.313858 2.177484 2.767017 3.445324 1.091272 3.928436 2.186069 3.454921 8.470757 8.537609 4.555860 4.837000 10.247203 10.270004 3.755415 4.353023 0.000000 8.594657 6.443168 8.221414 6.880121 10.213884 4.596076 10.384519 10.887947 8.998509 11.370030 12.278913 8.930863 12.686584 13.100763 3.443009 5.910579 2.169079 3.932637 1.095480 3.436014 2.182164 11.166794 12.757490 8.481265 6.837430 13.484559 14.166908 4.615793 2.493046 5.023867 0.000000 8.624933 4.721808 7.442386 6.562971 8.647834 4.662283 9.515459 9.547947 8.485108 10.669511 10.737951 7.598348 11.722892 11.750574 3.429954 5.138085 3.910093 2.164653 3.433759 1.095728 2.177394 10.818304 10.939011 6.973945 7.073104 12.636850 12.683790 5.491584 5.008202 2.504999 4.345393 0.000000 9.574138 6.386161 8.785225 7.629851 10.399471 5.358164 10.953619 11.217055 9.721664 12.034429 12.517572 9.211279 13.231853 13.451070 3.932984 6.344763 3.441844 3.453447 2.182613 2.183322 1.094944 11.997030 12.843348 8.629895 7.874135 14.091445 14.454267 5.829795 4.346210 4.359297 2.519368 2.514441 0.000000 1.1267745 0.1156982 0.1092655 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= 217 217 218 218 218 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 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= 9217 LenP2D= 29615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.29D-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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -946.602703798298 -946.204363787465 0.398340010833 -946.941192431794 -0.736828644329 -947.024379441764 -0.083187009970 -947.035785191392 -0.011405749628 -947.041223972953 -0.005438781561 -947.041830923722 -0.000606950769 -947.041868331918 -0.000037408196 -947.041878480130 -0.000010148212 -947.042049226490 -0.000170746359 -947.042048385987 0.000000840503 -947.042049827962 -0.000001441975 -947.042049922866 -0.000000094904 -947.042049956189 -0.000000033323 -947.042049957685 -0.000000001496 -947.042049957836 -0.000000000151 -947.042049957854 -0.000000000019 -947.042049958 17 9.431821641149e+02 -5.196858034607e+03 1.812071953145e+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= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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. -2.58440238e-01 -3.24288021e-01 -8.68204317e-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 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 -0.022992009 -0.060746923 -0.040569845 0.010568964 0.014676096 0.059643321 0.011179361 0.025333931 0.014601777 -0.010705684 -0.018507952 -0.004081662 0.006335530 0.007194943 0.009379870 0.004867300 0.005589202 0.005267836 0.000095061 -0.005648334 -0.002334850 -0.010912043 0.013732421 0.001189755 0.008024814 0.056541084 0.030868623 -0.010310503 -0.007279677 -0.008027374 -0.005151737 0.010602976 0.002476507 -0.003018120 -0.011726324 -0.010981516 0.010464957 -0.005507592 0.002175347 0.013101755 -0.004577750 0.003496856 0.015745364 -0.001559056 -0.013856363 -0.009885630 -0.013393623 -0.064634962 0.001986371 0.000167154 0.000245941 0.010348059 0.004509595 0.011823997 -0.008875778 -0.003001111 -0.006686432 -0.002637045 0.001616319 0.007525061 -0.010210485 -0.000610884 0.005648329 -0.000820100 -0.000489278 -0.000594732 -0.001283447 0.001578847 0.000263328 0.004501731 -0.007459479 -0.003221944 0.001362627 0.005295149 0.006143614 0.002192043 -0.003226391 -0.000553593 0.002166863 0.000555405 0.001261604 0.002034680 -0.000089822 0.000839128 0.002055116 -0.001231546 -0.006787779 -0.002397077 -0.001494204 -0.003408083 -0.002949880 -0.001008983 -0.002208371 -0.000090635 0.000680438 0.003109623 -0.004790423 -0.000514630 0.001986988 0.064634962 0.015184019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -947.055369343223 -947.055473096717 -0.000103753494 -947.055472793089 0.000000303628 -947.055611987967 -0.000139194878 -947.055610039173 0.000001948793 -947.055612646295 -0.000002607121 -947.055612620931 0.000000025364 -947.055612662742 -0.000000041811 -947.055612664506 -0.000000001764 -947.055612664999 -0.000000000493 -947.055612665005 -0.000000000005 -947.055612665045 -0.000000000040 -947.055612665 12 9.425701021118e+02 -5.167700872972e+03 1.797685923223e+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= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764332 -18.760691 -14.113543 -14.081612 -14.062637 -14.014635 -10.057430 -10.029224 -9.994364 -9.967178 -9.963563 -9.940657 -9.928353 -9.926725 -9.925244 -9.921646 -9.919021 -9.916417 -9.912301 -9.909345 -9.907140 -1.016542 -0.980097 -0.937933 -0.894175 -0.883398 -0.800756 -0.789779 -0.773518 -0.716122 -0.700325 -0.687696 -0.683814 -0.638020 -0.624112 -0.590474 -0.573304 -0.561846 -0.544112 -0.530792 -0.523199 -0.505805 -0.490972 -0.484686 -0.446348 -0.439718 -0.437493 -0.428567 -0.410538 -0.405810 -0.403100 -0.396653 -0.395312 -0.387033 -0.380440 -0.375020 -0.356478 -0.345135 -0.338653 -0.336558 -0.330209 -0.327031 -0.312103 -0.296836 -0.281993 -0.249712 -0.247520 -0.243595 -0.240438 -0.233889 -0.230970 -0.215776 -0.202628 -0.091357 -0.081372 -0.052617 -0.045309 -0.026757 -0.008798 0.010200 0.020858 0.047157 0.078078 0.092101 0.093411 0.097921 0.108824 0.109485 0.121841 0.124779 0.126947 0.130874 0.138919 0.143720 0.152211 0.156329 0.167552 0.180147 0.183874 0.190463 0.201812 0.210366 0.217731 0.222793 0.233678 0.235485 0.246876 0.251814 0.258385 0.266408 0.268050 0.272542 0.276617 0.281664 0.286325 0.291981 0.301028 0.303738 0.310860 0.315192 0.323855 0.324861 0.338962 0.340826 0.347931 0.348919 0.351494 0.357579 0.361209 0.366734 0.377823 0.382330 0.388218 0.389317 0.396327 0.399578 0.404777 0.409986 0.414669 0.427039 0.428967 0.433095 0.437449 0.441229 0.458352 0.467428 0.470566 0.485530 0.496566 0.501415 0.508741 0.515576 0.529752 0.565067 0.582543 0.584858 0.592818 0.594329 0.607643 0.608316 0.616380 0.618863 0.631275 0.650231 0.658574 0.664225 0.669878 0.683597 0.701768 0.723970 0.738974 0.746503 0.773650 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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 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 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 1.13252 0.85919 0.97045 0.86951 1.24420 1.08764 1.04452 0.42694 0.32063 0.34009 1.13252 0.85919 0.97318 0.86099 1.29420 1.06341 1.02649 0.43784 0.37944 0.23652 1.15926 0.83093 0.83555 0.70657 0.90719 1.04268 1.10507 0.12499 0.13479 0.30943 1.15925 0.83103 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268.18609999999984 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,11,12,15,7,8,9,16,5,6,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:33O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;;s5s7;s1s3s7;s7;s8;s3s5;s10;s11s13;s6;s2s4s6;s15;s15;s17;s18;s19s20;s10;s11;s12;s4;s13;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000287756 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,11,12,15,7,8,9,16,5,6,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:33O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;;s5s7;s1s3s7;s7;s8;s3s5;s10;s11s13;s6;s2s4s6;s15;s15;s17;s18;s19s20;s10;s11;s12;s4;s13;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20079.inp" -scrdir="/scratch/" chk=000287756-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 000287756 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 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000168 0.000054 0.107390 0.030068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.466359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.3892778819 234 552 234 73 73 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 0 268.18609999999984 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,11,12,15,7,8,9,16,5,6,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:33O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;;s5s7;s1s3s7;s7;s8;s3s5;s10;s11s13;s6;s2s4s6;s15;s15;s17;s18;s19s20;s10;s11;s12;s4;s13;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509403 0.000000 2.330654 2.807740 0.000000 2.636236 2.365229 1.411289 0.000000 4.181404 4.027794 2.390812 3.676288 0.000000 4.441450 2.368863 3.631466 2.325313 5.669605 0.000000 2.459618 4.913860 2.423204 3.697751 2.494664 5.879079 0.000000 3.715543 4.889987 2.742923 4.154101 1.408546 6.308280 1.437359 0.000000 1.273953 3.993809 1.434935 2.394453 2.914299 4.542372 1.462437 2.504663 0.000000 2.968092 6.192757 3.745919 4.890114 3.782571 6.995752 1.421234 2.479867 2.499713 0.000000 4.916897 6.164581 4.165492 5.576739 2.433850 7.710733 2.464291 1.422800 3.800171 2.844930 0.000000 3.625372 2.917733 1.398343 2.456027 1.319192 4.388095 2.795746 2.336099 2.495510 4.215631 3.626340 0.000000 4.367769 7.218741 4.864652 6.124112 4.252614 8.260927 2.443274 2.844503 3.781713 1.402925 2.458330 5.024895 0.000000 5.171338 7.202726 5.028625 6.407571 3.721577 8.570224 2.824003 2.449165 4.286384 2.450797 1.403600 4.784691 1.425610 0.000000 5.766684 3.014318 4.942160 3.712472 6.806751 1.426978 7.171146 7.528390 5.877388 8.283197 8.899623 5.547994 9.524273 9.795300 0.000000 3.779538 1.260935 2.446198 1.432503 4.318693 1.392141 4.739655 5.012105 3.540603 5.959228 6.394876 3.061816 7.139346 7.321942 2.529845 0.000000 6.550000 4.410891 6.053181 4.716436 8.067884 2.427755 8.243073 8.726804 6.867123 9.273646 10.123321 6.783053 10.576623 10.956563 1.421058 3.761114 0.000000 6.571316 2.933572 5.452378 4.453725 6.953868 2.504114 7.624523 7.786654 6.485435 8.787787 9.075846 5.791112 9.924935 10.050314 1.419702 3.055583 2.458223 0.000000 7.892748 5.409760 7.348449 6.051798 9.256778 3.729923 9.537747 9.969095 8.191661 10.572036 11.344285 7.989563 11.855418 12.204355 2.454035 4.973317 1.409284 2.837186 0.000000 7.908020 4.295716 6.863399 5.847600 8.310051 3.772989 9.011211 9.162609 7.874850 10.150597 10.426810 7.171195 11.281523 11.403440 2.441536 4.462744 2.814377 1.411878 2.438930 0.000000 8.502640 5.372367 7.706664 6.537556 9.372771 4.263341 9.889290 10.172539 8.643697 10.977711 11.490453 8.167048 12.186026 12.417076 2.838043 5.265737 2.448830 2.462909 1.414375 1.413523 0.000000 2.656530 6.516735 4.105898 5.018081 4.659022 6.986582 2.168566 3.460956 2.695573 1.094841 3.939501 4.863868 2.186812 3.455536 8.269670 6.117145 9.135468 8.892884 10.439674 10.228330 10.945075 0.000000 5.851847 6.470538 4.768221 6.156599 2.622159 8.211632 3.445463 2.163028 4.664967 3.938600 1.093916 3.935307 3.461768 2.189145 9.335307 6.852360 10.613091 9.392166 11.788053 10.710057 11.840974 5.032973 0.000000 4.446343 2.533051 2.117313 2.631639 2.097899 4.116101 3.884457 3.344595 3.443365 5.305071 4.527805 1.090546 6.097619 5.770996 5.129015 2.850149 6.389409 5.257431 7.518794 6.589244 7.613883 5.927679 4.650145 0.000000 2.076612 3.232590 1.986242 1.035671 4.365472 2.560141 3.800377 4.568962 2.354441 4.776363 5.969489 3.271040 6.111473 6.612654 3.967080 2.144105 4.733147 4.925255 6.119051 6.264485 6.783252 4.682395 6.679367 3.605410 0.000000 5.052252 8.207179 5.853032 7.050772 5.347325 9.146102 3.438110 3.939374 4.666498 2.169545 3.445038 6.100202 1.094939 2.187209 10.406105 8.083339 11.407165 10.841391 12.685799 12.182764 13.051415 2.527452 4.364284 7.178569 6.937443 0.000000 6.248558 8.184043 6.093868 7.483085 4.598606 9.636198 3.919390 3.440888 5.381777 3.438533 2.166647 5.751535 2.185406 1.095415 10.842060 8.367865 12.024142 11.044763 13.257751 12.382883 13.431396 4.359137 2.525801 6.687727 7.706318 2.511578 0.000000 4.227283 3.239813 3.810044 2.406928 6.026904 1.022891 5.964420 6.548210 4.543771 6.992051 7.969446 4.746887 8.317440 8.743299 2.079378 2.069920 2.529603 3.381076 3.935964 4.520680 4.755597 6.868853 8.547849 4.582986 2.271521 9.153102 9.829214 0.000000 6.290181 4.916585 6.074131 4.680968 8.240098 2.636808 8.192671 8.801626 6.759821 9.148499 10.218119 6.945835 10.497728 10.977575 2.187797 4.027065 1.098116 3.453675 2.174361 3.912485 3.441610 8.918105 10.779642 6.645465 4.489495 11.284156 12.063569 2.287888 0.000000 6.326418 2.217075 4.960344 4.194922 6.181296 2.752752 7.049444 7.065758 6.052003 8.253249 8.291257 5.108981 9.300666 9.313858 2.177485 2.767017 3.445325 1.091273 3.928437 2.186069 3.454922 8.470757 8.537608 4.555860 4.837000 10.247203 10.270004 3.755415 4.353024 0.000000 8.594657 6.443169 8.221414 6.880121 10.213884 4.596077 10.384520 10.887947 8.998509 11.370030 12.278914 8.930864 12.686585 13.100763 3.443009 5.910579 2.169080 3.932637 1.095480 3.436014 2.182164 11.166794 12.757490 8.481266 6.837429 13.484559 14.166908 4.615793 2.493046 5.023868 0.000000 8.624933 4.721809 7.442386 6.562971 8.647834 4.662284 9.515459 9.547947 8.485109 10.669511 10.737951 7.598349 11.722892 11.750575 3.429955 5.138086 3.910093 2.164653 3.433760 1.095729 2.177394 10.818304 10.939011 6.973946 7.073104 12.636850 12.683790 5.491584 5.008203 2.505000 4.345394 0.000000 9.574138 6.386162 8.785225 7.629851 10.399471 5.358164 10.953619 11.217054 9.721664 12.034429 12.517572 9.211280 13.231853 13.451069 3.932983 6.344763 3.441844 3.453446 2.182614 2.183322 1.094944 11.997029 12.843348 8.629895 7.874135 14.091445 14.454267 5.829795 4.346210 4.359297 2.519368 2.514441 0.000000 C15H12N4O2 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 0 268.18609999999984 AuxInfo=1/0/N:21,19,20,13,14,17,18,10,11,12,15,7,8,9,16,5,6,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:33O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;;;s5s7;s1s3s7;s7;s8;s3s5;s10;s11s13;s6;s2s4s6;s15;s15;s17;s18;s19s20;s10;s11;s12;s4;s13;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1267747 0.1156982 0.1092655 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= 9217 LenP2D= 29615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.29D-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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -946.613089258394 -946.059580425943 0.553508832451 -946.719602497983 -0.660022072040 -947.039524558536 -0.319922060553 -947.043658282181 -0.004133723645 -947.054411185354 -0.010752903173 -947.055456892015 -0.001045706661 -947.055638729414 -0.000181837399 -947.055692443846 -0.000053714431 -947.055699446753 -0.000007002907 -947.055619490804 0.000079955949 -947.055619139090 0.000000351714 -947.055619990532 -0.000000851443 -947.055620053443 -0.000000062911 -947.055620114602 -0.000000061159 -947.055620119388 -0.000000004786 -947.055620119719 -0.000000000332 -947.055620119762 -0.000000000043 -947.055620119736 0.000000000026 -947.055620120 19 9.425701553699e+02 -5.167701065853e+03 1.797686012481e+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= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500104. 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= 7.93D+02 1.13D+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= 1.97D+02 2.43D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.11D+00 1.03D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.38D-04 2.02D-03. 87 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.38D-07 3.45D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.36D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.14D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.417 9.644 182.921 -13.802 -4.203 101.372 592.350 40.544 446.795 -38.052 -10.132 182.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2330.400S Mon Apr 9 12:18:07 2018 -18.76434 -18.76068 -14.11355 -14.08162 -14.06263 -14.01464 -10.05744 -10.02923 -9.99437 -9.96717 -9.96357 -9.94066 -9.92835 -9.92672 -9.92524 -9.92164 -9.91902 -9.91641 -9.91230 -9.90934 -9.90713 -1.01654 -0.98010 -0.93794 -0.89418 -0.88340 -0.80075 -0.78977 -0.77352 -0.71612 -0.70033 -0.68769 -0.68381 -0.63802 -0.62411 -0.59047 -0.57330 -0.56185 -0.54411 -0.53079 -0.52320 -0.50580 -0.49098 -0.48469 -0.44635 -0.43972 -0.43749 -0.42857 -0.41054 -0.40581 -0.40310 -0.39666 -0.39531 -0.38703 -0.38044 -0.37502 -0.35648 -0.34513 -0.33865 -0.33656 -0.33021 -0.32703 -0.31210 -0.29684 -0.28199 -0.24971 -0.24752 -0.24360 -0.24044 -0.23388 -0.23097 -0.21577 -0.20263 -0.09136 -0.08137 -0.05261 -0.04530 -0.02677 -0.00880 0.01020 0.02085 0.04716 0.07807 0.09211 0.09342 0.09792 0.10880 0.10947 0.12184 0.12479 0.12696 0.13086 0.13892 0.14370 0.15222 0.15632 0.16756 0.18008 0.18387 0.19046 0.20178 0.21033 0.21775 0.22276 0.23364 0.23546 0.24681 0.25182 0.25836 0.26641 0.26812 0.27252 0.27661 0.28165 0.28632 0.29199 0.30102 0.30374 0.31083 0.31520 0.32384 0.32485 0.33894 0.34082 0.34793 0.34890 0.35150 0.35757 0.36119 0.36672 0.37781 0.38232 0.38821 0.38932 0.39631 0.39959 0.40479 0.41000 0.41465 0.42703 0.42896 0.43311 0.43745 0.44121 0.45833 0.46746 0.47057 0.48554 0.49655 0.50141 0.50871 0.51558 0.52975 0.56505 0.58253 0.58483 0.59282 0.59430 0.60765 0.60831 0.61640 0.61884 0.63127 0.65012 0.65856 0.66426 0.66986 0.68362 0.70176 0.72397 0.73901 0.74650 0.77364 0.79273 0.80806 0.82383 0.83416 0.85059 0.87294 0.89611 0.90634 0.90945 0.92458 0.92908 0.93234 0.94997 0.95497 0.97517 0.98380 0.99880 1.00113 1.02574 1.03502 1.05702 1.11075 1.11848 1.12438 1.13273 1.15959 1.18539 1.19005 1.21839 1.25972 1.27713 1.29847 1.34171 1.40371 1.41754 1.45968 1.47682 1.51819 1.67962 1.69855 22.26230 22.29005 22.36896 22.44265 22.48459 22.53676 22.55011 22.55936 22.58267 22.62457 22.65993 22.66631 22.67239 22.75826 22.76273 31.40065 31.46295 31.49191 31.53655 41.53016 41.53982 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 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 -0.295587 -0.263691 -0.156266 -0.373038 -0.035037 -0.476554 0.162280 0.058099 0.205432 -0.322114 -0.325135 -0.195933 -0.236290 -0.203049 0.481061 0.286804 -0.442269 -0.340304 -0.195691 -0.211591 -0.254540 0.269717 0.263635 0.282875 0.325356 0.236127 0.236485 0.307691 0.219202 0.304156 0.228417 0.228693 0.231059 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 N N N N C C C C C C C C C C C C C C C -0.295587 -0.263691 -0.156266 -0.047682 -0.035037 -0.168864 0.162280 0.058099 0.205432 -0.052397 -0.061500 0.086943 -0.000163 0.033436 0.481061 0.286804 -0.223067 -0.036148 0.032726 0.017103 -0.023481 0.00000 1.49111027e-01 8.26564093e-01 -3.75596159e-01 3.62417292e+02 9.64442039e+00 1.82920815e+02 -1.38022968e+01 -4.20281683e+00 1.01371683e+02 -5.7324 0.0004 0.0006 0.0010 1.7050 5.7089 15.4738 22.8297 42.7830 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 15.0863 22.6694 42.7699 70.3457 76.1289 105.8844 131.8473 178.3208 202.7767 234.1724 240.4053 266.2608 318.7286 328.2881 346.6652 407.0223 424.7159 454.4451 470.8661 491.8702 495.0035 524.4788 544.6126 579.0070 591.9022 602.1882 614.4415 619.8513 675.0490 687.9594 695.6979 698.9529 760.1443 766.5752 780.9346 785.4981 807.8925 840.1414 844.6027 853.9883 864.7756 897.5483 915.5483 955.6136 972.1482 979.4316 984.2863 998.4328 1004.0489 1004.6470 1025.5007 1033.0154 1091.0184 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