Gaussian 09 GINC-KIMIK2024 CBGUSER 000101493 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s4;s4;s5s6;s5s7;s5;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17269.inp" -scrdir="/scratch/" chk=000101493.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 3 3 4 11 6 7 8 9 10 8 12 9 13 14 15 16 17 18 19 20 21 1.2353 1.3737 1.4106 1.4825 1.3949 1.3948 1.3949 1.3949 1.4914 1.3949 1.0861 1.3949 1.0868 1.0868 1.0867 1.0953 1.0953 1.0945 1.096 1.0954 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 16 16 17 2 2 2 19 19 20 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 11 11 2 6 7 7 9 10 10 8 12 12 9 13 13 6 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 121.0316 122.7517 116.2167 115.5319 120.0075 119.9919 120.0006 120.0033 119.9882 120.0084 120.001 122.3222 117.6654 120.0041 121.8375 118.1536 119.9956 120.6614 119.3428 119.9953 120.6687 119.3354 111.1583 111.1395 110.0688 106.9867 108.6874 108.6989 111.6551 110.3468 111.4988 107.5979 105.9317 109.6445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 3 3 11 11 3 3 3 4 4 4 2 2 7 7 2 2 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 12 12 4 4 13 13 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 1 1 6 7 6 7 19 20 21 19 20 21 8 12 8 12 9 13 9 13 6 14 6 14 7 15 7 15 16 17 18 16 17 18 5 14 5 14 5 15 5 15 179.9989 0.0566 150.0563 -29.9084 -29.9979 150.0374 22.7436 -96.8721 141.0254 -157.2012 83.1831 -38.9194 -179.9593 -1.2123 0.0054 178.7524 179.9676 -0.8481 0.0029 179.1872 0.0138 -179.8429 -179.9869 0.1565 -0.0054 -179.7173 179.9952 0.2833 -149.8417 -30.7951 89.6827 30.1576 149.2043 -90.318 -0.0138 179.8448 -178.8182 1.0404 -0.0029 179.7129 -179.2169 0.4988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3534 LenP2D= 12601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.39D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00077 0.00715 0.01101 0.01637 0.01914 0.02008 0.02129 0.02155 0.02158 0.02165 0.02226 0.02288 0.03452 0.06827 0.07262 0.07328 0.07495 0.15113 0.15262 0.15725 0.16005 0.16007 0.16063 0.16126 0.16174 0.16305 0.16484 0.21235 0.22309 0.22645 0.23671 0.24578 0.25321 0.29552 0.30701 0.33465 0.33973 0.34107 0.34199 0.34249 0.34332 0.34665 0.35148 0.35182 0.35339 0.35430 0.36219 0.40112 0.42108 0.42487 0.45669 0.46002 0.47652 0.51030 0.62782 0.72270 RFO step: Lambda=-2.20048480D-09. 1 2 3 0.00172812 0.00000374 0.00000000 0.00000360 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.42284 2.66020 2.70685 2.78230 2.67831 2.69025 2.67302 2.68793 2.86844 2.66974 2.06697 2.65495 2.06285 2.07188 2.07303 2.09107 2.08513 2.09052 2.08352 2.08630 2.08624 2.02883 2.11678 2.13758 2.00332 2.09446 2.10908 2.07965 2.05072 2.12271 2.10975 2.09633 2.10890 2.07796 2.08979 2.08670 2.10669 2.12142 2.08592 2.07584 2.12846 2.08121 2.07351 1.94257 1.94701 1.94318 1.87960 1.86707 1.88081 1.86264 1.93305 1.93314 1.91138 1.91125 1.91171 -3.14067 0.00013 -3.13961 0.00195 0.00279 -3.13883 -0.00019 -2.07946 2.07898 3.14055 1.06128 -1.06346 3.14139 -0.00014 -0.00017 3.14148 -3.14153 -0.00018 0.00003 3.14138 -0.00049 3.14096 3.13928 -0.00245 0.00035 -3.14087 -3.13944 0.00252 -2.06641 0.03349 2.13534 1.07330 -3.10998 -1.00813 0.00042 -3.14104 -3.14124 0.00049 -0.00013 3.14109 -3.14147 -0.00024 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00007 0.00002 -0.00010 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00009 -0.00058 -0.00051 -0.00051 -0.00044 0.00028 0.00032 0.00032 0.00021 0.00024 0.00024 0.00010 -0.00004 0.00003 -0.00011 -0.00005 -0.00002 0.00002 0.00005 0.00010 0.00006 0.00040 0.00036 -0.00004 -0.00007 -0.00034 -0.00037 -0.00456 -0.00446 -0.00462 -0.00425 -0.00415 -0.00431 -0.00009 -0.00006 0.00005 0.00008 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 0.00007 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00002 -0.00027 -0.00031 -0.00030 -0.00035 0.00018 0.00018 0.00017 0.00021 0.00021 0.00021 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00040 -0.00037 -0.00041 -0.00042 -0.00038 -0.00042 0.00004 0.00000 -0.00001 -0.00005 0.00006 0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00007 -0.00005 0.00000 0.00010 0.00001 -0.00012 -0.00002 0.00004 -0.00002 -0.00004 0.00004 0.00000 -0.00007 -0.00011 -0.00085 -0.00082 -0.00081 -0.00078 0.00046 0.00050 0.00049 0.00042 0.00046 0.00044 0.00004 -0.00005 0.00001 -0.00008 -0.00004 0.00002 -0.00001 0.00005 0.00009 0.00010 0.00038 0.00039 -0.00009 -0.00007 -0.00038 -0.00035 -0.00497 -0.00483 -0.00502 -0.00467 -0.00453 -0.00473 -0.00005 -0.00006 0.00004 0.00003 0.00005 0.00003 -0.00001 -0.00003 2.42286 2.66020 2.70685 2.78230 2.67834 2.69022 2.67303 2.68791 2.86843 2.66970 2.06696 2.65497 2.06285 2.07187 2.07302 2.09102 2.08514 2.09056 2.08351 2.08630 2.08623 2.02881 2.11678 2.13760 2.00332 2.09445 2.10909 2.07965 2.05072 2.12264 2.10983 2.09632 2.10888 2.07798 2.08979 2.08672 2.10667 2.12142 2.08589 2.07587 2.12846 2.08124 2.07348 1.94264 1.94696 1.94318 1.87970 1.86708 1.88068 1.86263 1.93309 1.93312 1.91134 1.91129 1.91172 -3.14074 0.00002 -3.14046 0.00113 0.00198 -3.13961 0.00027 -2.07897 2.07946 3.14097 1.06174 -1.06302 3.14142 -0.00020 -0.00017 3.14140 -3.14157 -0.00017 0.00002 3.14142 -0.00040 3.14106 3.13966 -0.00206 0.00026 -3.14094 -3.13982 0.00217 -2.07138 0.02866 2.13032 1.06863 -3.11451 -1.01285 0.00037 -3.14110 -3.14120 0.00052 -0.00008 3.14112 -3.14147 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.008412 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287842e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 3 3 4 11 6 7 8 9 10 8 12 9 13 14 15 16 17 18 19 20 21 1.2821 1.4077 1.4324 1.4723 1.4173 1.4236 1.4145 1.4224 1.5179 1.4128 1.0938 1.4049 1.0916 1.0964 1.097 1.1065 1.1034 1.1063 1.1025 1.104 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 4 1 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 16 16 17 2 2 2 19 19 20 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 11 11 2 6 7 7 9 10 10 8 12 12 9 13 13 6 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 116.2436 121.2824 122.474 114.7815 120.0037 120.8413 119.155 117.4974 121.6225 120.88 120.1108 120.8309 119.0583 119.7363 119.5594 120.7043 121.5486 119.5145 118.9369 121.9518 119.2446 118.8036 111.3009 111.5557 111.3362 107.6933 106.9754 107.7622 106.7216 110.7556 110.7607 109.5138 109.5068 109.5332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 3 3 11 11 3 3 3 4 4 4 2 2 7 7 2 2 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 12 12 4 4 13 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 1 1 6 7 6 7 19 20 21 19 20 21 8 12 8 12 9 13 9 13 6 14 6 14 7 15 7 15 16 17 18 16 17 18 5 14 5 14 5 15 5 -179.9469 0.0073 -179.8863 0.1118 0.1601 -179.8418 -0.011 -119.1444 119.1167 179.9403 60.8069 -60.932 179.9881 -0.0083 -0.01 179.9936 -179.9962 -0.0105 0.002 179.9876 -0.0282 179.9638 179.8677 -0.1403 0.0201 -179.9586 -179.8767 0.1446 -118.3968 1.9186 122.3462 61.4957 -178.1889 -57.7613 0.0238 -179.9683 -179.9797 0.0282 -0.0073 179.9715 -179.9928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s4;s4;s5s6;s5s7;s5;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.208098 0.000000 1.235302 1.373666 0.000000 3.511749 1.410615 2.423761 0.000000 6.228539 4.200331 5.047388 2.789716 0.000000 4.600637 2.429728 3.638730 1.394874 2.415974 0.000000 4.090184 2.429436 2.882590 1.394755 2.415970 2.415897 0.000000 5.864945 3.705470 4.800160 2.416037 1.394877 1.394911 2.789741 0.000000 5.473692 3.705283 4.255640 2.415974 1.394874 2.789748 1.394914 2.416036 0.000000 7.702364 5.691689 6.506933 4.281074 1.491358 3.781696 3.781862 2.499870 2.500122 0.000000 2.711334 1.482471 2.507604 2.456664 5.034375 2.842553 3.693844 4.211366 4.827019 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13262 0.85899 0.98345 0.91322 0.95957 1.33521 1.04253 0.19106 0.45433 0.38078 1.15934 0.83074 0.84220 0.71910 0.97491 0.95130 1.11653 0.08900 0.10121 0.38588 1.16034 0.82970 0.95228 0.84171 0.90621 1.01488 0.81513 0.00294 0.21173 0.22328 1.17430 0.81409 0.76620 0.27412 0.81412 0.96127 0.83904 -0.10306 -0.17416 0.17405 1.17437 0.81402 0.76125 0.34760 0.91607 0.92050 0.76679 -0.12545 -0.23769 0.18422 1.17431 0.81405 0.75154 0.51657 0.93481 0.92884 0.78549 0.04327 0.13945 0.24730 1.17433 0.81404 0.75350 0.52459 0.93903 0.92718 0.77417 0.11152 0.12520 0.22548 1.17435 0.81401 0.75077 0.54713 0.92752 0.92977 0.77854 0.12238 0.13323 0.23891 1.17436 0.81403 0.75223 0.54176 0.92733 0.93294 0.77354 0.08803 0.15552 0.23914 1.17415 0.81430 0.72560 0.71528 0.88441 0.94039 0.93190 0.14216 0.24794 0.23165 1.17418 0.81440 0.73162 0.71176 0.96757 0.80259 0.94257 0.22458 0.12553 0.20436 0.52009 0.23357 0.51485 0.21747 0.52004 0.23836 0.51973 0.23621 0.51374 0.25914 0.51382 0.26070 0.51184 0.24955 0.50571 0.21337 0.51250 0.24118 0.51067 0.23860 -3.6925 2.6480 -1.0677 4.6676 -71.9127 -58.7958 -66.2853 8.2634 -3.1716 1.9431 -6.2481 6.8688 -0.6207 8.2634 -3.1716 1.9431 -68.0493 -3.4960 1.7935 -1.0914 21.2715 -8.2576 9.6015 -0.9456 -0.8006 -0.9783 -2413.3074 -435.4510 -109.2862 56.0034 -27.7603 -8.2060 12.0940 12.3502 -4.7562 -432.1701 -379.3526 -96.8599 7.6488 -5.1078 -7.4812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s4;s4;s5s6;s5s7;s5;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266829 0.000000 1.282113 1.407715 0.000000 3.556034 1.432403 2.411786 0.000000 6.326321 4.296323 5.084706 2.863958 0.000000 4.733146 2.467975 3.719886 1.417302 2.467362 0.000000 4.066417 2.483811 2.785007 1.423621 2.472280 2.449772 0.000000 5.986790 3.760732 4.863666 2.452277 1.414499 1.412764 2.819678 0.000000 5.471199 3.761841 4.189936 2.446363 1.422393 2.811013 1.404940 2.425264 0.000000 7.819971 5.814216 6.564519 4.381833 1.517912 3.864239 3.859646 2.560544 2.558027 0.000000 2.711279 1.472329 2.510350 2.546413 5.230121 2.931693 3.846053 4.344434 4.992775 6.715546 0.000000 4.896980 2.710949 4.104166 2.189554 3.446268 1.093796 3.449602 2.166419 3.904602 4.726286 2.576371 0.000000 3.650737 2.711011 2.422487 2.179820 3.460440 3.438098 1.091614 3.911292 2.175239 4.732639 4.180649 4.353987 0.000000 6.894958 4.633125 5.836235 3.438286 2.175064 2.167226 3.916001 1.096390 3.424771 2.771243 4.964539 2.474506 5.007608 0.000000 6.087415 4.640043 4.818074 3.434566 2.179726 3.907972 2.159260 3.422261 1.096998 2.759102 5.960989 5.001595 2.490972 4.336743 0.000000 8.205752 6.298157 6.943941 4.890235 2.179176 4.503707 4.222093 3.283059 2.893775 1.106546 7.266828 5.390118 4.982734 3.524513 2.841155 0.000000 8.437863 6.307565 7.222723 4.901110 2.179970 4.081728 4.651269 2.671173 3.476772 1.103404 7.012172 4.747399 5.614215 2.420671 3.829523 1.784405 0.000000 8.199249 6.300544 6.934990 4.892213 2.179398 4.521426 4.206490 3.305637 2.869641 1.106255 7.280298 5.415835 4.958490 3.560796 2.795381 1.778493 1.784955 0.000000 2.173318 2.077858 2.524811 3.416712 6.215890 4.002926 4.560593 5.413183 5.825121 7.720339 1.102549 3.675159 4.666070 6.064003 6.717828 8.238190 8.071496 8.248456 0.000000 3.465974 2.130423 3.233345 2.870536 5.277208 2.928905 4.206681 4.271804 5.215008 6.703392 1.104020 2.389117 4.663564 4.758799 6.221335 7.170804 6.904045 7.409161 1.802130 0.000000 3.465770 2.130461 3.233215 2.871428 5.278609 2.928508 4.208744 4.271995 5.217089 6.705616 1.103989 2.386734 4.665966 4.758149 6.223700 7.397825 6.897158 7.196670 1.802026 1.803521 0.000000 3.1572422 0.5763920 0.4904684 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3523 LenP2D= 12519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.42D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.611287605324 -494.464068135443 0.147219469881 -494.672803965785 -0.208735830342 -494.559212409947 0.113591555838 -494.845460112154 -0.286247702207 -494.855428795836 -0.009968683682 -494.858222443617 -0.002793647781 -494.858452275663 -0.000229832046 -494.858469693101 -0.000017417438 -494.858471300306 -0.000001607205 -494.858553282601 -0.000081982295 -494.858553336227 -0.000000053626 -494.858553360818 -0.000000024591 -494.858553424333 -0.000000063515 -494.858553452342 -0.000000028009 -494.858553453759 -0.000000001417 -494.858553453787 -0.000000000028 -494.858553453790 -0.000000000003 -494.858553454 18 4.931633372986e+02 -2.307012562112e+03 7.421343225590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45276033e+00 1.04180525e+00 -4.20061008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.058243572 0.009868113 -0.003567750 0.005472226 0.033473525 -0.015388636 -0.051670661 -0.027226163 0.008082557 0.008444873 -0.010588593 0.003386649 -0.017048799 -0.001012767 0.003134526 -0.004190212 0.015694205 0.003305731 -0.002472956 -0.019454679 -0.004032788 0.004607994 0.005120189 -0.000099432 0.007067811 -0.004442109 -0.000617648 -0.007845272 -0.001336850 0.003491827 0.009494848 0.001507972 -0.001719180 0.005386222 0.003311446 0.000713416 0.007141663 -0.000900118 0.000021939 -0.004213967 0.004047458 0.001396328 -0.003622957 -0.004734592 -0.000682672 -0.003171697 -0.005441727 -0.000652463 -0.003953954 0.004856679 0.001573797 -0.006666719 0.000804524 -0.005829536 0.005203990 -0.007458978 0.003351728 0.000789666 0.005254191 0.004081555 -0.006995673 -0.001341724 0.000050052 0.058243572 0.012812114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.870855153173 -494.870872143029 -0.000016989856 -494.870872068155 0.000000074873 -494.870872150122 -0.000000081967 -494.870872155609 -0.000000005487 -494.870872156635 -0.000000001027 -494.870872156665 -0.000000000029 -494.870872156676 -0.000000000012 -494.870872156673 0.000000000003 -494.870872157 9 4.925057100700e+02 -2.289569353001e+03 7.338452271350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.783161 -14.110526 -14.079616 -9.962512 -9.940417 -9.923258 -9.919405 -9.914617 -9.912846 -9.912499 -9.898955 -1.043984 -0.891358 -0.785404 -0.711479 -0.700617 -0.677503 -0.641919 -0.576931 -0.557792 -0.517732 -0.484928 -0.453528 -0.437124 -0.424409 -0.413945 -0.404115 -0.385135 -0.379527 -0.371223 -0.362118 -0.346900 -0.333251 -0.327553 -0.323713 -0.306216 -0.270124 -0.236420 -0.201470 -0.191430 -0.103954 -0.047578 -0.027463 0.066102 0.084027 0.089117 0.091704 0.101079 0.107402 0.124864 0.141009 0.146549 0.150656 0.162700 0.173514 0.175672 0.180947 0.197009 0.207263 0.217824 0.220432 0.238395 0.242923 0.254506 0.280381 0.290776 0.297541 0.323990 0.329259 0.330397 0.353138 0.362416 0.367554 0.370119 0.389451 0.390295 0.408860 0.411974 0.420640 0.427962 0.438543 0.456733 0.487962 0.497399 0.517135 0.532666 0.557424 0.576941 0.619371 0.632795 0.640647 0.653797 0.677474 0.705808 0.719886 0.756058 0.778460 0.881215 0.886209 0.920979 0.936317 0.943242 0.975196 1.013412 1.025289 1.048068 1.049399 1.065092 1.090462 1.102903 1.135458 1.176177 1.220758 1.264989 1.282121 1.323477 1.447225 1.497837 1.652255 22.276252 22.533446 22.541460 22.565905 22.605146 22.647530 22.700018 22.772493 31.322504 31.492768 41.496885 29.117041 22.048993 22.044468 15.956671 15.956532 15.956504 15.954725 15.954912 15.954595 15.954743 15.956115 2.461023 2.152238 1.549814 1.635925 1.659322 1.715214 1.621912 1.757946 1.519466 1.506580 1.412959 1.970370 1.206143 1.397181 1.463376 1.306782 1.195010 0.921027 1.505376 1.383283 1.169718 1.145089 1.912674 1.575162 1.418748 1.520939 1.134722 1.644333 2.535222 2.338829 1.372042 1.653060 1.760038 1.183616 1.227712 1.721470 2.007335 1.498813 1.043519 1.460397 1.447409 1.157504 1.126948 1.445002 1.064219 1.201830 1.790899 1.904184 1.508936 1.203450 1.643936 1.449610 1.309586 1.405929 1.353105 1.485077 2.168353 1.382908 1.365648 1.964325 1.898214 1.514832 2.414305 1.921545 2.056537 1.520342 1.869583 1.467822 2.278589 2.265680 2.127303 1.532756 2.265207 1.951292 2.324145 2.289389 2.420086 3.367341 2.721764 2.185232 1.819068 2.540078 2.458149 2.296794 2.296295 2.468413 2.992157 3.085693 2.882391 2.639486 2.813782 2.845026 2.839196 2.973479 2.719090 2.710905 2.534671 2.647092 2.638638 2.629725 3.401197 2.785234 2.562078 2.937689 2.736846 3.240444 3.760631 4.973242 57.410901 57.393744 57.413445 57.407838 57.400250 57.383407 57.397387 57.382118 80.079702 80.067568 105.846133 4.925057100700D+02 PT1798.400S 2017-07-27T22:23:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.251770 -0.170209 0.041804 0.460028 0.478344 -0.335617 -0.369032 -0.416592 -0.398859 -0.807778 -0.699167 0.246335 0.267680 0.241594 0.244062 0.227123 0.225481 0.238615 0.280912 0.246318 0.250729 0.00000 -9.92326 -9.91940 -9.91462 -9.91285 -9.91250 -9.89896 -1.04398 -0.89136 -0.78540 -0.71148 -0.70062 -0.67750 -0.64192 -0.57693 -0.55779 -0.51773 -0.48493 -0.45353 -0.43712 -0.42441 -0.41395 -0.40412 -0.38514 -0.37953 -0.37122 -0.36212 -0.34690 -0.33325 -0.32755 -0.32371 -0.30622 -0.27012 -0.23642 -0.20147 -0.19143 -0.10395 -0.04758 -0.02746 0.06610 0.08403 0.08912 0.09170 0.10108 0.10740 0.12486 0.14101 0.14655 0.15066 0.16270 0.17351 0.17567 0.18095 0.19701 0.20726 0.21782 0.22043 0.23840 0.24292 0.25451 0.28038 0.29078 0.29754 0.32399 0.32926 0.33040 0.35314 0.36242 0.36755 0.37012 0.38945 0.39030 0.40886 0.41197 0.42064 0.42796 0.43854 0.45673 0.48796 0.49740 0.51714 0.53267 0.55742 0.57694 0.61937 0.63280 0.64065 0.65380 0.67747 0.70581 0.71989 0.75606 0.77846 0.88121 0.88621 0.92098 0.93632 0.94324 0.97520 1.01341 1.02529 1.04807 1.04940 1.06509 1.09046 1.10290 1.13546 1.17618 1.22076 1.26499 1.28212 1.32348 1.44722 1.49784 1.65226 22.27625 22.53345 22.54146 22.56591 22.60515 22.64753 22.70002 22.77249 31.32250 31.49277 41.49688 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 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 -18.78316 -14.11053 -14.07962 -9.96251 -9.94042 -9.92326 -9.91940 -9.91462 -9.91285 -9.91250 -9.89896 -1.04398 -0.89136 -0.78540 -0.71148 -0.70062 -0.67750 -0.64192 -0.57693 -0.55779 -0.51773 -0.48493 -0.45353 -0.43712 -0.42441 -0.41395 -0.40412 -0.38514 -0.37953 -0.37122 -0.36212 -0.34690 -0.33325 -0.32755 -0.32371 -0.30622 -0.27012 -0.23642 -0.20147 -0.19143 -0.10395 -0.04758 -0.02746 0.06610 0.08403 0.08912 0.09170 0.10108 0.10740 0.12486 0.14101 0.14655 0.15066 0.16270 0.17351 0.17567 0.18095 0.19701 0.20726 0.21782 0.22043 0.23840 0.24292 0.25451 0.28038 0.29078 0.29754 0.32399 0.32926 0.33040 0.35314 0.36242 0.36755 0.37012 0.38945 0.39030 0.40886 0.41197 0.42064 0.42796 0.43854 0.45673 0.48796 0.49740 0.51714 0.53267 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13272 0.85891 0.98749 0.92998 0.92915 1.35940 1.01132 0.20446 0.48067 0.38110 1.15938 0.83074 0.84269 0.73557 0.96770 0.93172 1.11773 0.10925 0.05003 0.40933 1.16050 0.82959 0.96049 0.86516 0.90385 0.99615 0.78352 0.00748 0.20274 0.24011 1.17438 0.81413 0.76539 0.31751 0.80009 0.95404 0.82315 -0.09426 -0.16498 0.20154 1.17442 0.81406 0.75892 0.38606 0.90071 0.91238 0.75806 -0.12268 -0.23909 0.20198 1.17434 0.81410 0.75009 0.53128 0.92125 0.92096 0.78562 0.05251 0.11876 0.26420 1.17435 0.81409 0.75158 0.54349 0.93219 0.92317 0.76903 0.08038 0.13199 0.23117 1.17440 0.81404 0.75145 0.55881 0.91657 0.92705 0.76633 0.13613 0.13474 0.24863 1.17439 0.81405 0.75093 0.56296 0.91869 0.93074 0.76143 0.04890 0.13053 0.24393 1.17419 0.81433 0.72327 0.73132 0.87054 0.93586 0.92558 0.14511 0.25657 0.22855 1.17418 0.81442 0.73173 0.71987 0.95500 0.80174 0.95377 0.21142 0.11681 0.19981 0.51690 0.24147 0.51093 0.20883 0.51624 0.25156 0.51538 0.25137 0.50734 0.25930 0.51124 0.26402 0.50758 0.26005 0.49964 0.22164 0.50797 0.24622 0.50800 0.24626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.275203 -0.154144 0.050421 0.409006 0.455162 -0.333113 -0.351428 -0.428140 -0.336546 -0.805313 -0.678750 0.241623 0.280243 0.232196 0.233243 0.233358 0.224740 0.232366 0.278722 0.245808 0.245748 0.00000 -1.35797031e+00 1.06895549e+00 2.10108205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4516 2.7170 0.5340 4.4250 -70.2939 -58.9441 -67.5896 9.4762 1.6401 -0.1736 -4.6847 6.6651 -1.9804 9.4762 1.6401 -0.1736 -66.0007 -1.3406 24.4266 -1.5601 23.5109 18.2713 9.6753 -2.6548 8.5250 -4.4449 -2448.2361 -465.5254 -103.3378 68.8456 104.9176 -14.8694 -15.8036 71.9103 -20.3558 -452.7262 -402.9296 -103.2808 -14.7706 24.8794 -3.4595 0 -494.8708722 4.477E-9 5.359E-6 -3.4829806,4.9553422,-1.4723616,7.0453384,1.2193874,-0.1290759 C01 [X(C8H10N2O1)] -1.3579703 1.0689555 0.2101082 @ 0.000001106 -0.000005158 -0.000005188 -0.000009153 0.000015395 -0.000001430 0.000002732 -0.000011283 0.000001970 0.000006387 -0.000018080 -0.000003331 -0.000000178 -0.000009230 0.000003038 -0.000012342 0.000010113 0.000001120 0.000004458 0.000005573 -0.000001331 0.000008502 0.000005769 0.000001378 -0.000004735 0.000008795 0.000001972 0.000005952 0.000000893 0.000007410 0.000001185 -0.000004038 -0.000001641 0.000000139 -0.000004527 -0.000000973 -0.000003483 -0.000001388 -0.000000096 -0.000000899 -0.000001164 0.000001527 0.000002051 0.000000092 0.000001234 0.000000153 0.000003412 -0.000001372 0.000001389 0.000005162 -0.000000594 -0.000004962 0.000005652 0.000002004 -0.000001769 -0.000003880 -0.000001047 0.000002097 -0.000000369 -0.000002520 0.000001369 -0.000001736 -0.000002131 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s4;s4;s5s6;s5s7;s5;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000101493 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s4;s4;s5s6;s5s7;s5;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18197.inp" -scrdir="/scratch/" chk=000101493-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 000101493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000079 0.000023 0.050851 0.012775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.826764e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.3475132681 130 304 130 40 40 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 21 21 21 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 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s4;s4;s5s6;s5s7;s5;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266830 0.000000 1.282114 1.407715 0.000000 3.556034 1.432403 2.411786 0.000000 6.326321 4.296322 5.084705 2.863958 0.000000 4.733147 2.467975 3.719886 1.417301 2.467362 0.000000 4.066417 2.483811 2.785007 1.423622 2.472280 2.449772 0.000000 5.986790 3.760732 4.863665 2.452276 1.414500 1.412763 2.819679 0.000000 5.471199 3.761841 4.189936 2.446364 1.422393 2.811013 1.404940 2.425264 0.000000 7.819971 5.814216 6.564518 4.381833 1.517912 3.864239 3.859646 2.560544 2.558027 0.000000 2.711279 1.472330 2.510350 2.546413 5.230121 2.931693 3.846053 4.344434 4.992775 6.715546 0.000000 4.896981 2.710948 4.104165 2.189554 3.446269 1.093796 3.449603 2.166418 3.904603 4.726286 2.576371 0.000000 3.650738 2.711012 2.422487 2.179821 3.460440 3.438098 1.091614 3.911292 2.175239 4.732639 4.180650 4.353987 0.000000 6.894959 4.633125 5.836235 3.438285 2.175064 2.167226 3.916002 1.096390 3.424772 2.771243 4.964540 2.474506 5.007608 0.000000 6.087415 4.640042 4.818074 3.434566 2.179726 3.907972 2.159259 3.422261 1.096998 2.759102 5.960989 5.001595 2.490971 4.336743 0.000000 8.205752 6.298157 6.943940 4.890235 2.179176 4.503708 4.222093 3.283060 2.893775 1.106546 7.266829 5.390119 4.982734 3.524514 2.841155 0.000000 8.437863 6.307565 7.222722 4.901110 2.179970 4.081728 4.651269 2.671173 3.476772 1.103405 7.012172 4.747399 5.614215 2.420671 3.829523 1.784406 0.000000 8.199249 6.300544 6.934990 4.892213 2.179398 4.521426 4.206490 3.305637 2.869641 1.106255 7.280298 5.415835 4.958490 3.560796 2.795382 1.778493 1.784954 0.000000 2.173318 2.077858 2.524811 3.416712 6.215890 4.002926 4.560593 5.413183 5.825121 7.720339 1.102549 3.675159 4.666070 6.064003 6.717828 8.238191 8.071496 8.248457 0.000000 3.465974 2.130423 3.233345 2.870537 5.277209 2.928905 4.206681 4.271804 5.215009 6.703392 1.104021 2.389117 4.663565 4.758799 6.221335 7.170804 6.904045 7.409162 1.802130 0.000000 3.465770 2.130461 3.233215 2.871428 5.278609 2.928508 4.208744 4.271995 5.217090 6.705616 1.103989 2.386733 4.665966 4.758149 6.223700 7.397826 6.897158 7.196671 1.802026 1.803521 0.000000 C8H10N2O 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 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s2;;s4;s4;s5s6;s5s7;s5;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1572411 0.5763920 0.4904684 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= 3741 NPrTT= 19176 LenC2= 3523 LenP2D= 12519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.42D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.619840926705 -494.357579289319 0.262261637386 -494.571774316690 -0.214195027371 -494.510335526693 0.061438789998 -494.853641529413 -0.343306002720 -494.864122769665 -0.010481240252 -494.869926713285 -0.005803943621 -494.870721378472 -0.000794665186 -494.870763194915 -0.000041816443 -494.870771626879 -0.000008431964 -494.870856028574 -0.000084401695 -494.870854463253 0.000001565321 -494.870856198706 -0.000001735453 -494.870856213166 -0.000000014460 -494.870856236213 -0.000000023048 -494.870856238915 -0.000000002702 -494.870856239044 -0.000000000128 -494.870856239070 -0.000000000026 -494.870856239066 0.000000000003 -494.870856239 19 4.925058167382e+02 -2.289569568602e+03 7.338453823567e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 6.36D+02 2.10D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 3.87D+02 4.64D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 1.14D+00 1.58D-01. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 3.58D-04 2.85D-03. 43 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 3.08D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 3.28D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 9.31D-16 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.367 -6.680 106.430 -0.057 -0.014 51.257 384.955 -53.993 231.149 -0.131 -0.049 78.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.700S 2017-07-27T22:27:08.000+02:00 -18.78316 -14.11053 -14.07961 -9.96251 -9.94042 -9.92325 -9.91940 -9.91461 -9.91284 -9.91250 -9.89895 -1.04398 -0.89136 -0.78540 -0.71148 -0.70061 -0.67750 -0.64192 -0.57693 -0.55779 -0.51773 -0.48493 -0.45353 -0.43712 -0.42441 -0.41394 -0.40411 -0.38513 -0.37952 -0.37122 -0.36212 -0.34690 -0.33325 -0.32755 -0.32371 -0.30621 -0.27012 -0.23642 -0.20147 -0.19143 -0.10395 -0.04757 -0.02746 0.06611 0.08404 0.08912 0.09171 0.10108 0.10741 0.12487 0.14101 0.14655 0.15066 0.16272 0.17352 0.17568 0.18095 0.19701 0.20727 0.21784 0.22045 0.23839 0.24294 0.25451 0.28040 0.29077 0.29758 0.32401 0.32929 0.33044 0.35314 0.36245 0.36759 0.37012 0.38946 0.39029 0.40889 0.41195 0.42066 0.42796 0.43856 0.45674 0.48797 0.49740 0.51711 0.53267 0.55743 0.57694 0.61937 0.63279 0.64063 0.65379 0.67749 0.70581 0.71988 0.75605 0.77846 0.88121 0.88621 0.92096 0.93633 0.94324 0.97520 1.01342 1.02525 1.04808 1.04941 1.06510 1.09047 1.10290 1.13546 1.17617 1.22077 1.26498 1.28214 1.32349 1.44722 1.49783 1.65225 22.27626 22.53344 22.54147 22.56591 22.60515 22.64754 22.70002 22.77250 31.32251 31.49277 41.49689 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 O N N C C C C C C C C H H H H H H H H H H -0.275209 -0.154195 0.050398 0.409145 0.455353 -0.333026 -0.351490 -0.428206 -0.336677 -0.805354 -0.678708 0.241571 0.280248 0.232201 0.233256 0.233354 0.224737 0.232362 0.278708 0.245794 0.245736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.275209 -0.154195 0.050398 0.409145 0.455353 -0.091455 -0.071242 -0.196005 -0.103420 -0.114900 0.091531 0.00000 -1.34314543e+00 1.10771654e+00 4.12737687e-03 1.78367028e+02 -6.68006760e+00 1.06430260e+02 -5.73868678e-02 -1.37935603e-02 5.12568396e+01 -9.4212 -7.3062 -4.0120 -0.0010 -0.0009 -0.0008 25.0328 41.2829 87.4047 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 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