Gaussian 09 GINC-KIMIK2103 CBGUSER 000150472 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.2/rA:28N2N1N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s2s9;s3s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2889.inp" -scrdir="/scratch/" chk=000150472.chk nprocshared=8 mem=21GB #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 000150472 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 8 18 19 5 6 9 7 10 8 11 12 13 18 19 20 14 21 15 22 16 23 17 24 16 25 17 26 27 28 1.3471 1.347 1.1606 1.1606 1.3986 1.3985 1.5035 1.4051 1.4058 1.4052 1.4057 1.3924 1.3923 1.4813 1.4813 1.0877 1.3916 1.0814 1.3917 1.0823 1.3971 1.0886 1.3971 1.0887 1.3889 1.0858 1.389 1.0858 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 4 4 4 18 18 19 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 8 6 9 9 7 10 10 8 11 11 5 12 12 6 13 13 18 19 20 19 20 20 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 120.0934 120.5756 119.7223 119.7021 117.7759 121.7825 120.4417 117.7731 121.7851 120.4418 121.8888 120.0647 118.0465 121.8933 120.0589 118.0479 111.8525 111.8178 114.2994 111.861 103.2271 103.219 120.3821 125.3151 114.3028 120.3835 124.8624 114.754 121.6582 119.7658 118.5761 121.6593 119.7729 118.5679 119.5109 120.321 120.1681 119.5053 120.3027 120.192 119.9607 119.9344 120.1049 119.9622 119.9345 120.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 2 3 2 3 18 19 18 19 9 9 9 9 11 11 11 11 -1 -1 -2 -2 179.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8432 179.5148 180.4892 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 8 8 7 7 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 1 1 5 5 1 1 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 12 6 13 7 10 7 10 8 11 8 11 18 19 20 18 19 20 1 12 1 12 14 21 14 21 1 13 1 13 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 -0.0006 179.9952 0.005 179.9956 0.0043 -179.9857 179.9827 -0.0072 -0.0002 179.9902 -179.9786 0.0118 116.8082 -116.8441 -0.0355 -63.2132 63.1345 179.9431 -0.004 -179.9999 179.9861 -0.0098 179.9994 -0.0222 0.0097 179.9881 -0.0046 -179.9953 -179.9951 0.0141 179.9955 0.0215 -0.0144 -179.9884 -179.9907 0.0131 0.0053 -179.9909 -179.9956 0.0021 -0.0048 179.993 -0.0047 179.9947 -179.9853 0.0141 0.0047 -179.9953 179.9812 -0.0187 -0.0005 179.9981 179.9958 -0.0057 -0.0047 -179.9978 179.9976 0.0044 0.0001 -179.9985 -179.9993 0.0022 0.0047 179.9978 -179.9953 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 8048 LenP2D= 27399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.42D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.01013 0.01014 0.01565 0.02059 0.02062 0.02070 0.02072 0.02103 0.02104 0.02126 0.02135 0.02154 0.02155 0.02157 0.02165 0.02183 0.02184 0.02198 0.02201 0.02217 0.02219 0.02296 0.06444 0.07291 0.07931 0.08910 0.11170 0.15959 0.16000 0.16000 0.16000 0.16000 0.16007 0.16009 0.16591 0.21968 0.22001 0.22490 0.22574 0.23694 0.23998 0.24477 0.24748 0.24947 0.25006 0.25217 0.25515 0.30670 0.33915 0.34421 0.34939 0.34973 0.34989 0.35273 0.35282 0.35297 0.35304 0.35701 0.35788 0.38226 0.39696 0.41317 0.41929 0.42997 0.44138 0.44811 0.45461 0.45570 0.45833 0.46599 0.46929 0.47075 0.47100 0.53548 0.54857 1.20822 1.27400 RFO step: Lambda=-9.63495864D-07. 1 2 0.00080190 0.00000071 0.00000064 0.00000005 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 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 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 2.58284 2.58469 2.25229 2.25230 2.69763 2.69503 2.92198 2.77216 2.72653 2.76515 2.72259 2.72010 2.71862 2.80821 2.80822 2.08867 2.62932 2.07031 2.62899 2.06738 2.62445 2.06714 2.62598 2.06708 2.71453 2.06970 2.71561 2.06928 2.06899 2.06930 2.06672 2.09540 2.09080 2.09699 2.04833 2.18624 2.04862 2.05546 2.16910 2.05862 2.15233 2.04313 2.08773 2.14813 2.04891 2.08615 1.96622 1.96622 1.89408 1.93773 1.84539 1.84538 2.11800 2.10853 2.05666 2.11023 2.10054 2.07242 2.11039 2.03784 2.13496 2.10577 2.04183 2.13559 2.10963 2.08858 2.08497 2.11015 2.08785 2.08518 2.09200 2.10334 2.08785 2.09544 2.10125 2.08649 3.16896 3.16947 3.11466 3.16839 0.00002 -3.14158 -0.00002 3.14158 -0.00004 3.14154 3.14152 -0.00008 0.00005 -3.14155 -3.14152 0.00007 2.03710 -2.03741 -0.00016 -1.10452 1.10416 3.14141 0.00001 -3.14157 -3.14157 0.00003 3.14159 -0.00004 -0.00001 3.14154 -0.00002 3.14158 3.14158 -0.00001 -3.14159 0.00003 0.00000 -3.14157 3.14158 -0.00001 -0.00003 3.14158 -3.14158 0.00001 0.00001 -3.14159 -0.00001 3.14157 -3.14157 0.00002 0.00001 -3.14157 3.14158 0.00000 0.00000 -3.14158 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00002 -3.14158 -3.14157 0.00002 -0.00001 3.14158 3.14158 -0.00002 0.00008 0.00013 -0.00013 -0.00014 -0.00005 -0.00001 -0.00010 -0.00004 0.00002 -0.00007 0.00009 0.00013 0.00011 -0.00005 -0.00005 0.00013 0.00010 0.00002 0.00009 0.00004 0.00007 0.00000 0.00005 0.00000 0.00029 0.00001 0.00028 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00016 0.00013 0.00000 -0.00010 0.00010 -0.00006 0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00016 -0.00015 -0.00004 0.00016 0.00012 0.00011 -0.00011 0.00009 0.00002 -0.00010 0.00011 -0.00001 -0.00006 0.00004 0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00001 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00009 -0.00004 -0.00005 -0.00002 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00004 0.00004 -0.00014 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 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 0.00017 0.00026 -0.00007 -0.00007 -0.00001 0.00007 -0.00017 -0.00001 0.00012 -0.00008 0.00028 0.00034 0.00030 -0.00016 -0.00016 0.00035 0.00025 0.00005 0.00022 0.00011 0.00014 0.00002 0.00011 0.00001 0.00071 0.00003 0.00069 0.00002 0.00003 0.00003 0.00011 0.00003 0.00001 -0.00004 0.00012 -0.00053 0.00041 0.00001 -0.00031 0.00031 -0.00019 0.00009 0.00010 -0.00008 -0.00006 0.00013 -0.00072 -0.00069 -0.00017 0.00044 0.00067 0.00062 -0.00049 0.00048 0.00001 -0.00041 0.00060 -0.00019 -0.00025 0.00020 0.00005 -0.00020 0.00024 -0.00004 0.00023 -0.00005 -0.00018 0.00018 0.00005 -0.00022 0.00000 0.00009 -0.00009 -0.00001 0.00009 -0.00008 0.00174 -0.00192 0.00047 0.00041 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00030 -0.00027 -0.00001 0.00032 -0.00024 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00015 0.00024 -0.00008 -0.00008 -0.00004 0.00004 -0.00026 -0.00005 0.00006 -0.00011 0.00023 0.00029 0.00025 -0.00014 -0.00015 0.00035 0.00026 0.00005 0.00023 0.00011 0.00017 0.00001 0.00013 0.00001 0.00066 0.00002 0.00064 0.00001 0.00003 0.00003 0.00013 0.00004 0.00001 -0.00005 0.00012 -0.00058 0.00046 0.00000 -0.00034 0.00034 -0.00020 0.00013 0.00007 -0.00009 -0.00002 0.00011 -0.00073 -0.00070 -0.00015 0.00043 0.00068 0.00063 -0.00051 0.00051 -0.00001 -0.00042 0.00065 -0.00022 -0.00024 0.00025 -0.00001 -0.00019 0.00028 -0.00009 0.00021 -0.00006 -0.00015 0.00017 0.00003 -0.00020 0.00001 0.00005 -0.00007 0.00000 0.00006 -0.00005 0.00179 -0.00188 0.00033 0.00056 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00031 -0.00028 -0.00001 0.00034 -0.00026 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 2.58299 2.58493 2.25221 2.25221 2.69759 2.69507 2.92172 2.77211 2.72659 2.76505 2.72281 2.72039 2.71887 2.80807 2.80807 2.08902 2.62958 2.07035 2.62922 2.06749 2.62461 2.06716 2.62611 2.06709 2.71519 2.06972 2.71625 2.06930 2.06902 2.06933 2.06685 2.09543 2.09081 2.09694 2.04845 2.18566 2.04907 2.05547 2.16876 2.05896 2.15212 2.04326 2.08780 2.14805 2.04889 2.08625 1.96549 1.96552 1.89393 1.93816 1.84608 1.84601 2.11749 2.10904 2.05665 2.10981 2.10118 2.07219 2.11014 2.03809 2.13495 2.10558 2.04211 2.13550 2.10985 2.08852 2.08481 2.11032 2.08788 2.08499 2.09202 2.10339 2.08778 2.09544 2.10131 2.08644 3.17075 3.16758 3.11499 3.16895 0.00002 -3.14157 -0.00002 3.14157 -0.00005 3.14153 3.14153 -0.00007 0.00005 -3.14153 -3.14154 0.00007 2.03742 -2.03769 -0.00017 -1.10418 1.10390 3.14142 0.00002 -3.14157 -3.14156 0.00003 3.14158 -0.00003 -0.00002 3.14155 -0.00001 3.14158 3.14157 -0.00002 -3.14158 0.00002 0.00002 -3.14156 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14159 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000062 0.007415 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.944001e-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 1 1 2 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 8 18 19 5 6 9 7 10 8 11 12 13 18 19 20 14 21 15 22 16 23 17 24 16 25 17 26 27 28 1.3668 1.3678 1.1919 1.1919 1.4275 1.4261 1.5462 1.467 1.4428 1.4633 1.4407 1.4394 1.4386 1.486 1.486 1.1053 1.3914 1.0956 1.3912 1.094 1.3888 1.0939 1.3896 1.0939 1.4365 1.0952 1.437 1.095 1.0949 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 5 5 6 4 4 7 4 4 8 1 1 5 1 1 6 4 4 4 18 18 19 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 8 6 9 9 7 10 10 8 11 11 5 12 12 6 13 13 18 19 20 19 20 20 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 118.4143 120.0574 119.7938 120.1488 117.3608 125.2621 117.3771 117.7694 124.2803 117.9503 123.3192 117.0627 119.6182 123.079 117.3936 119.5274 112.6562 112.6561 108.5226 111.0239 105.7333 105.7325 121.3522 120.8097 117.8381 120.9074 120.3518 118.7407 120.9163 116.7598 122.324 120.6518 116.988 122.3602 120.8732 119.6671 119.4597 120.903 119.6249 119.4722 119.8631 120.5122 119.6247 120.0601 120.3927 119.5471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 2 3 2 18 19 18 9 9 9 11 11 11 -1 -1 -2 181.5683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.5971 178.4569 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 8 8 7 7 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 1 1 5 5 1 1 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 12 6 13 7 10 7 10 8 11 8 11 18 19 20 18 19 20 1 12 1 12 14 21 14 21 1 13 1 13 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 0.0011 -179.9995 -0.0009 179.9991 -0.0025 179.9968 179.9959 -0.0048 0.0027 -179.9978 -179.9958 0.0038 116.7174 -116.7347 -0.0091 -63.2841 63.2637 179.9893 0.0006 -179.9988 -179.9987 0.0019 179.9999 -0.0023 -0.0008 179.997 -0.001 179.9991 179.9995 -0.0005 -179.9997 0.0015 -0.0002 -179.9989 179.999 -0.0003 -0.0016 179.9991 -179.9993 0.0004 0.0007 -179.9997 -0.0006 179.9989 -179.9984 0.001 0.0007 -179.9989 179.9994 -0.0001 0.0001 180.0005 179.9994 -0.0001 -0.0002 180.0001 -179.9998 0.0005 0.001 -179.9994 -179.9985 0.0011 -0.0005 179.9992 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.2/rA:28N2N1N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s2s9;s3s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.795054 0.000000 5.792903 4.386203 0.000000 2.770130 3.488998 3.488060 0.000000 2.406065 4.499759 4.499310 1.398577 0.000000 2.406066 3.858108 3.855685 1.398522 2.429353 0.000000 1.347146 5.559886 5.558692 2.400421 1.405133 2.765058 0.000000 1.347036 5.075416 5.072644 2.400381 2.764994 1.405181 2.334327 0.000000 4.273617 2.641922 2.641845 1.503487 2.510290 2.509987 3.785541 3.785360 0.000000 3.681478 4.867906 4.868466 2.450153 1.405769 3.725602 2.439711 4.170184 2.886537 0.000000 3.681428 3.588835 3.585592 2.450119 3.725613 1.405749 4.170227 2.439737 2.886078 4.900068 0.000000 2.373363 6.685655 6.684843 3.665392 2.398514 4.157378 1.392361 3.608082 4.908803 2.772103 5.562585 0.000000 2.373176 5.849874 5.846509 3.665340 4.157289 2.398550 3.608032 1.392335 4.908537 5.562516 2.772162 4.746311 0.000000 4.168483 6.139959 6.140577 3.716195 2.427269 4.856383 2.821546 4.996175 4.278064 1.391619 6.133798 2.412255 6.354979 0.000000 4.168452 4.650010 4.646291 3.716237 4.856453 2.427340 4.996274 2.821626 4.277687 6.133871 1.391701 6.355114 2.412355 7.283003 0.000000 3.659142 6.942761 6.942719 4.185094 2.786763 5.026960 2.435660 4.769883 5.116782 2.402040 6.409065 1.397085 6.012475 1.388895 7.376001 0.000000 3.658964 5.683065 5.679352 4.185078 5.026920 2.786804 4.769857 2.435635 5.116459 6.409044 2.402141 6.012485 1.397067 7.375898 1.389008 7.205194 0.000000 5.017204 1.160603 3.480083 2.472415 3.524893 3.067759 4.684442 4.364460 1.481341 3.904823 3.028063 5.828647 5.299584 5.242906 4.295835 6.070494 5.283327 0.000000 5.016056 3.480142 1.160602 2.471848 3.524632 3.066393 4.683784 4.362983 1.481266 3.905111 3.026333 5.828197 5.297889 5.243197 4.294022 6.070436 5.281520 2.454101 0.000000 4.824253 3.079049 3.079112 2.188467 2.653889 3.443503 4.052606 4.588029 1.087676 2.454348 3.966795 4.941846 5.816249 3.778295 5.358240 4.845141 6.144622 2.028482 2.028308 0.000000 4.610007 4.517125 4.518731 2.784442 2.214320 4.174937 3.450692 4.893283 2.617862 1.081409 5.141677 3.850282 6.268900 2.084410 6.473061 3.342077 6.951531 3.569700 3.570627 1.824591 0.000000 4.606859 2.998544 2.996028 2.777389 4.168158 2.210637 4.888141 3.449024 2.608776 5.133900 1.082320 6.263512 3.851786 6.465477 2.090375 6.944963 3.346563 2.511883 2.510602 3.672347 5.148185 0.000000 2.617023 7.571837 7.570747 4.547746 3.391254 4.797035 2.151419 3.960921 5.883581 3.860453 6.174171 1.088574 4.865502 3.388482 6.781593 2.142835 6.223341 6.759343 6.758767 5.993749 4.937816 6.982155 0.000000 2.616978 6.846588 6.843240 4.547824 4.797068 3.391413 3.960992 2.151537 5.883473 6.174226 3.860590 4.865616 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3.939750 2.166660 6.030522 6.238582 3.940935 4.821268 1.093851 6.783209 3.458557 6.178091 2.180525 6.490166 6.489936 6.806204 7.054530 5.034691 4.595637 0.000000 5.303356 6.843258 6.843688 4.699186 3.460316 5.926295 3.938815 6.125409 5.065031 2.154992 7.222201 3.430450 7.525004 1.095237 8.390070 2.193282 8.528694 5.987102 5.987467 4.291058 2.445130 7.436403 4.358430 7.878274 0.000000 5.303883 5.155277 5.155223 4.684074 5.918267 3.453959 6.119002 3.937840 5.046754 7.221600 2.154204 7.519256 3.433259 8.389364 1.095017 8.526742 2.193754 4.910346 4.910003 6.150067 7.453205 2.458553 7.868312 4.360458 9.353233 0.000000 4.553933 8.159698 8.160071 5.399326 3.973848 6.187081 3.456797 5.774643 6.363713 3.442404 7.623450 2.161369 6.951373 2.194772 8.496811 1.094865 8.206230 7.308209 7.308424 5.940095 4.323294 8.167841 2.529662 6.950464 2.516328 9.566881 0.000000 4.557550 6.846461 6.846465 5.388863 6.186556 3.964107 5.773863 3.453763 6.351444 7.625937 3.442544 6.950753 2.160969 8.499206 2.194578 8.207652 1.095026 6.480961 6.480631 7.363211 8.185690 4.330789 6.944976 2.529168 9.569692 2.515790 9.111454 0.000000 0.4937825 0.3652245 0.2456344 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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7996 LenP2D= 27097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -778.004091039348 -778.066223092981 -0.062132053634 -778.113620876394 -0.047397783412 -777.748358424873 0.365262451521 -778.213457767648 -0.465099342775 -778.234498685979 -0.021040918331 -778.236129871972 -0.001631185992 -778.236320877281 -0.000191005309 -778.236330199613 -0.000009322333 -778.236366644209 -0.000036444595 -778.236365780846 0.000000863363 -778.236367031855 -0.000001251009 -778.236367055605 -0.000000023750 -778.236367161863 -0.000000106258 -778.236367168936 -0.000000007073 -778.236367169609 -0.000000000673 -778.236367169758 -0.000000000149 -778.236367169791 -0.000000000033 -778.236367170 18 7.757630602313e+02 -4.315208583634e+03 1.507673230626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 2818572288 MDV= 2582183263 LenX= 2582183263 LenY= 2582139558 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14653220e+00 2.47108367e-01 1.47787850e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012238043 0.030077667 -0.000003082 0.034271733 -0.014569157 -0.058553616 0.034321412 -0.014447054 0.058557443 -0.001310716 -0.008621075 -0.000007914 0.018055333 -0.032633997 0.000014230 0.007595030 -0.033139056 0.000012815 0.007800717 0.016521789 -0.000001713 -0.015356146 0.006329011 -0.000018923 0.016370815 -0.015507571 0.000007098 -0.031267439 -0.013505238 -0.000019813 0.032127765 0.007183372 -0.000043248 -0.043239259 0.009768570 -0.000004141 0.025449305 0.036237707 -0.000009234 0.011772491 -0.025377922 0.000011786 0.007205638 -0.027120474 0.000010545 -0.005296515 0.033755956 -0.000006070 -0.018187253 0.028342786 0.000008249 -0.028240503 0.013256898 0.055992874 -0.028236222 0.013096986 -0.055950302 -0.014143106 -0.001310274 -0.000007717 0.008899621 -0.006323590 0.000005102 -0.003347037 -0.009432182 0.000007080 0.002930738 0.005050297 0.000003685 -0.005486100 0.001872880 0.000000855 -0.003330735 -0.005385729 0.000002156 0.005775797 -0.002080458 -0.000001408 -0.005667658 0.002347458 -0.000001891 0.002770335 0.005612403 -0.000004844 0.058557443 0.019916205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -778.259223796646 -778.263510618024 -0.004286821377 -778.263561166077 -0.000050548053 -778.263555066213 0.000006099864 -778.263586782075 -0.000031715863 -778.263604564156 -0.000017782080 -778.263679132368 -0.000074568212 -778.263679122106 0.000000010262 -778.263679199734 -0.000000077628 -778.263679454370 -0.000000254637 -778.263679481174 -0.000000026804 -778.263679485166 -0.000000003991 -778.263679485232 -0.000000000066 -778.263679485287 -0.000000000055 -778.263679485295 -0.000000000007 -778.263679485 15 7.742688131172e+02 -4.258287119897e+03 1.480137940149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 2818572288 MDV= 2582183263 LenX= 2582183263 LenY= 2582139558 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= 21736 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 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 -14.046446 -14.046446 -14.017316 -10.023754 -9.981609 -9.981591 -9.972032 -9.966748 -9.964679 -9.956636 -9.951446 -9.938948 -9.936701 -9.932842 -9.931105 -9.930358 -9.929804 -9.927267 -9.924190 -0.891540 -0.874862 -0.863132 -0.811613 -0.801788 -0.776635 -0.733764 -0.711577 -0.702013 -0.678569 -0.621317 -0.596826 -0.570244 -0.559347 -0.551496 -0.523654 -0.520190 -0.487485 -0.472301 -0.449128 -0.440806 -0.430632 -0.421734 -0.406202 -0.399046 -0.398336 -0.394377 -0.360884 -0.350664 -0.343776 -0.340875 -0.337069 -0.334492 -0.332705 -0.329102 -0.321990 -0.317601 -0.310317 -0.308796 -0.296690 -0.255798 -0.249276 -0.225404 -0.213020 -0.129327 -0.073613 -0.062869 -0.057748 -0.047887 -0.043379 -0.031372 -0.014265 0.001839 0.025618 0.060970 0.070793 0.088326 0.093305 0.108433 0.115149 0.116636 0.119973 0.125819 0.128257 0.143704 0.148502 0.156526 0.180179 0.185480 0.196685 0.196959 0.203107 0.204740 0.214919 0.224146 0.229129 0.236131 0.246771 0.251156 0.256036 0.263857 0.271938 0.285490 0.286165 0.296970 0.299193 0.309680 0.313543 0.329651 0.334032 0.337268 0.345571 0.349538 0.352897 0.353819 0.357794 0.359462 0.362737 0.365580 0.370389 0.373457 0.393760 0.398489 0.399611 0.407694 0.408633 0.429599 0.442899 0.449618 0.459585 0.469006 0.471920 0.481681 0.485006 0.487074 0.491740 0.501327 0.537787 0.542360 0.558110 0.558258 0.568165 0.586698 0.591729 0.602946 0.605380 0.626393 0.626470 0.641891 0.647725 0.662218 0.664263 0.673517 0.695197 0.698478 0.748587 0.753485 0.764598 0.783617 0.794696 0.818340 0.867853 0.904924 0.915095 0.921266 0.936927 0.940514 0.970639 0.974315 0.974682 0.979979 0.998783 1.004671 1.055342 1.111155 1.122702 1.135590 1.159845 1.187707 1.217305 1.230205 1.254029 1.290318 1.296432 1.299261 1.321399 1.371300 1.450252 1.486156 1.506151 22.242151 22.418066 22.471508 22.493021 22.534769 22.543513 22.550790 22.585116 22.601726 22.612916 22.656936 22.667964 22.679880 22.738906 22.753717 22.782703 31.453405 31.459402 31.557423 22.047756 22.047789 22.044922 15.956593 15.947861 15.949705 15.954067 15.953283 15.953134 15.953122 15.952543 15.954059 15.955472 15.955491 15.954832 15.954037 15.955532 15.953888 15.953883 1.780329 2.102346 2.267407 1.690126 1.507897 1.574897 1.652856 1.627204 1.678574 1.693129 1.588808 1.593634 1.405872 1.496229 1.565196 1.223064 1.517150 1.239399 1.211009 1.508862 1.295846 1.358475 1.402415 1.280753 1.498603 1.019227 1.303482 1.397269 0.985338 1.372379 1.751484 1.558350 1.636824 1.423596 1.582351 1.690504 1.663809 1.266831 1.559664 1.143981 1.162077 1.209197 1.911315 1.338681 1.528674 1.488652 1.838826 1.459866 1.764748 1.611162 1.870997 1.758346 1.833763 1.647831 1.339126 1.769392 1.266784 1.294857 1.712491 1.192778 1.770749 1.210709 1.217871 1.388652 1.309840 1.303930 1.484086 1.426668 1.692354 1.725468 1.614333 1.323191 1.108393 1.941929 1.495487 1.355123 1.203638 1.237931 1.427792 1.397944 1.581833 1.460569 2.123756 1.341215 1.422514 1.713219 1.359225 1.471436 1.873192 1.374837 1.781404 1.816093 1.416122 1.732080 1.706454 2.160142 1.513230 2.011483 1.822816 1.849334 1.414377 1.882864 2.193716 1.505167 2.276933 1.464354 2.197254 1.460166 2.169929 2.071690 1.572299 2.073531 1.512546 2.443711 2.166399 1.688286 2.247175 1.660657 1.844937 1.635991 2.047185 2.555610 2.148964 2.496317 2.558849 2.672286 1.929707 2.004132 2.691346 2.284435 1.875401 2.575291 2.203929 3.113931 2.059527 2.948988 2.000146 3.628251 2.286550 2.427102 3.204084 2.690179 2.727800 2.919826 2.898795 3.023016 2.973457 2.920209 3.701979 2.870889 2.920850 2.715679 2.723290 2.826819 2.888631 2.699752 2.800263 2.894014 2.895361 2.806779 2.878015 2.994298 3.326145 3.937969 3.432499 2.938217 2.879256 2.977297 3.131866 3.888688 57.413795 57.408653 57.413720 57.411363 57.411136 57.397948 57.397666 57.411979 57.388631 57.404908 57.398449 57.401189 57.406772 57.389860 57.384358 57.391554 80.060496 80.061365 80.066831 7.742688131172D+02 PT1804.300S Sat Sep 2 23:13:14 2017 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H 0.026088 0.055041 0.055053 0.374847 0.233951 0.199965 -0.076262 -0.075130 -0.302462 -0.380021 -0.335645 -0.317892 -0.325929 -0.291491 -0.299236 -0.229629 -0.227494 -0.183559 -0.183613 0.287750 0.213611 0.256741 0.272995 0.271309 0.243243 0.247086 0.245618 0.245063 0.00000 -9.98159 -9.97203 -9.96675 -9.96468 -9.95664 -9.95145 -9.93895 -9.93670 -9.93284 -9.93111 -9.93036 -9.92980 -9.92727 -9.92419 -0.89154 -0.87486 -0.86313 -0.81161 -0.80179 -0.77664 -0.73376 -0.71158 -0.70201 -0.67857 -0.62132 -0.59683 -0.57024 -0.55935 -0.55150 -0.52365 -0.52019 -0.48749 -0.47230 -0.44913 -0.44081 -0.43063 -0.42173 -0.40620 -0.39905 -0.39834 -0.39438 -0.36088 -0.35066 -0.34378 -0.34087 -0.33707 -0.33449 -0.33271 -0.32910 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15978 0.83020 0.88816 0.78428 0.95836 1.13087 0.82575 -0.06142 0.23096 0.27762 1.16049 0.82954 0.96024 0.75783 0.87389 0.83145 0.98696 0.19437 0.20897 0.16604 1.16049 0.82954 0.96024 0.75784 0.87396 0.83139 0.98694 0.19435 0.20898 0.16605 1.17437 0.81376 0.74960 0.42544 0.92471 0.85538 0.79704 -0.16273 -0.16287 0.22521 1.17433 0.81376 0.75054 0.49502 0.91701 0.91529 0.77739 -0.13560 -0.17604 0.21716 1.17432 0.81372 0.74977 0.49858 0.92540 0.91059 0.77893 -0.12443 -0.16652 0.21378 1.17438 0.81378 0.76616 0.40481 0.92401 0.87857 0.77589 -0.02702 0.16916 0.21736 1.17438 0.81377 0.76648 0.40186 0.87964 0.92673 0.77386 0.10773 0.03496 0.21796 1.17419 0.81402 0.72187 0.69078 0.92059 0.94099 0.82500 0.08833 0.08290 0.02712 1.17435 0.81401 0.74925 0.55969 0.92101 0.92450 0.77668 0.05355 0.14244 0.25069 1.17435 0.81396 0.75282 0.55666 0.90600 0.95135 0.76586 0.03145 0.14565 0.23084 1.17441 0.81398 0.75764 0.54811 0.90846 0.95768 0.73988 0.05285 0.12593 0.22314 1.17440 0.81399 0.75663 0.55191 0.92841 0.93636 0.74329 0.00145 0.17824 0.22390 1.17442 0.81408 0.75539 0.55048 0.93231 0.92673 0.74138 0.06653 0.06545 0.23707 1.17442 0.81408 0.75614 0.55479 0.95030 0.91285 0.73790 0.16176 -0.02584 0.23825 1.17442 0.81412 0.75596 0.55351 0.94982 0.90890 0.74541 0.13033 -0.04006 0.24091 1.17442 0.81412 0.75637 0.55483 0.93326 0.92714 0.74178 0.02469 0.06148 0.23974 1.17461 0.81377 0.77996 0.33430 0.82502 0.79890 0.89110 0.19096 0.21266 0.13855 1.17461 0.81377 0.77996 0.33428 0.82506 0.79887 0.89109 0.19094 0.21268 0.13856 0.50126 0.21700 0.51916 0.27488 0.51540 0.23931 0.51127 0.21502 0.51147 0.21673 0.51488 0.24975 0.51465 0.24740 0.51438 0.24485 0.51449 0.24573 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H -0.024562 0.030212 0.030204 0.360102 0.251128 0.225852 -0.097089 -0.097371 -0.285796 -0.366169 -0.328937 -0.302085 -0.308579 -0.263835 -0.274640 -0.233315 -0.227828 -0.159825 -0.159825 0.281732 0.205955 0.245286 0.273712 0.271798 0.235379 0.237956 0.240763 0.239778 0.00000 -1.18972473e+00 4.16369950e-01 1.96078729e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0240 1.0583 0.0000 3.2038 -94.3213 -106.5238 -127.1158 17.2508 -0.0093 -0.0084 14.9990 2.7965 -17.7955 17.2508 -0.0093 -0.0084 -48.9723 34.0534 -0.0403 -19.2844 38.5119 -0.0246 -27.5685 34.9460 0.0093 0.0001 -2847.9429 -2270.4893 -655.2117 119.3775 -0.0385 178.5903 0.1255 0.0378 0.3651 -912.0070 -780.2993 -613.3974 0.0635 -0.0073 69.3861 0 -778.2636795 3.558E-9 9.537E-5 11.1513893,2.079139,-13.2305283,12.8255601,-0.0068944,-0.0062622 C01 [X(C16H9N3)] -1.1897247 0.4163699 0.0000196 @ -0.000045128 0.000041765 0.000000106 -0.000073849 0.000017563 0.000112004 -0.000069006 0.000034207 -0.000112992 0.000037895 -0.000127759 -0.000000859 -0.000077252 0.000224765 -0.000000493 -0.000116481 0.000225756 0.000001155 0.000059945 -0.000129993 0.000000934 0.000112741 -0.000190855 -0.000000661 0.000141365 -0.000134286 0.000000604 0.000228122 -0.000200042 -0.000001090 -0.000015326 -0.000239527 -0.000001124 -0.000071467 0.000122565 -0.000000661 -0.000039850 0.000114124 -0.000000200 0.000037034 -0.000181293 0.000000195 0.000108842 -0.000193467 -0.000000060 -0.000137903 0.000223657 -0.000000020 -0.000052137 0.000258698 0.000000573 0.000038447 0.000106906 -0.000101157 0.000026330 0.000072773 0.000099842 -0.000148246 -0.000024520 0.000003337 -0.000028624 -0.000024937 0.000000319 0.000071860 -0.000013439 -0.000000212 -0.000011988 0.000000139 0.000000022 0.000022628 0.000009449 0.000000007 -0.000012119 0.000002036 0.000000304 0.000006977 0.000015843 0.000000466 -0.000010078 -0.000008307 0.000000052 0.000017267 -0.000001822 -0.000000390 234.1912999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.2/rA:28N2N1N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s2s9;s3s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000150472 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.2/rA:28N2N1N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s2s9;s3s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1326.inp" -scrdir="/scratch/" chk=000150472-Freq.chk nprocshared=8 mem=21GB #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 000150472 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000253 0.000096 0.005163 0.001133 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.037366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.6166860996 208 492 208 63 63 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 28 28 28 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 0 234.1912999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.2/rA:28N2N1N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s2s9;s3s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.987482 0.000000 5.987701 4.453855 0.000000 2.876566 3.570021 3.570219 0.000000 2.494552 4.592606 4.592904 1.427524 0.000000 2.489291 3.978372 3.978514 1.426149 2.472068 0.000000 1.366781 5.708568 5.708852 2.472791 1.466963 2.816874 0.000000 1.367759 5.251361 5.251521 2.473778 2.823520 1.463257 2.349036 0.000000 4.422810 2.677448 2.677444 1.546244 2.573369 2.576792 3.902765 3.904707 0.000000 3.764828 5.021878 5.022250 2.549059 1.442817 3.830062 2.486016 4.260372 3.033212 0.000000 3.764818 3.772101 3.772134 2.534599 3.821465 1.440730 4.253026 2.488581 3.017790 5.079907 0.000000 2.393776 6.885005 6.885318 3.792118 2.512178 4.256179 1.439414 3.649177 5.085202 2.841975 5.691189 0.000000 2.398146 6.092970 6.093071 3.790203 4.262104 2.507132 3.651064 1.438630 5.083723 5.697787 2.847625 4.790309 0.000000 4.208548 6.298073 6.298468 3.806023 2.471161 4.940282 2.843624 5.048724 4.424490 1.391374 6.285805 2.445176 6.438692 0.000000 4.209261 4.863988 4.863984 3.792093 4.933871 2.463783 5.042933 2.842884 4.408942 6.286060 1.391203 6.433412 2.448808 7.397233 0.000000 3.674353 7.137883 7.138246 4.304461 2.879177 5.120419 2.460658 4.807853 5.296746 2.459785 6.551614 1.388797 6.060321 1.436466 7.467413 0.000000 3.676367 5.937457 5.937492 4.293842 5.118695 2.869283 4.805137 2.457451 5.285383 6.553450 2.460501 6.057527 1.389611 7.468839 1.437040 7.260639 0.000000 5.180526 1.191863 3.511581 2.523769 3.597281 3.149255 4.811564 4.502620 1.486043 4.053999 3.173389 6.013139 5.498708 5.396472 4.455517 6.257530 5.483868 0.000000 5.180449 3.511599 1.191864 2.523769 3.597409 3.149083 4.811608 4.502454 1.486045 4.054292 3.173101 6.013237 5.498464 5.396767 4.455190 6.257732 5.483562 2.449726 0.000000 4.886842 3.148535 3.148333 2.167566 2.613650 3.469182 4.074344 4.641276 1.105275 2.497980 4.097532 5.020679 5.935717 3.838181 5.485620 4.936320 6.281641 2.078631 2.078623 0.000000 4.689759 4.625366 4.625784 2.836993 2.213863 4.249421 3.494033 4.971117 2.716789 1.095558 5.303702 3.936569 6.399752 2.135373 6.616091 3.437658 7.093665 3.674991 3.675407 1.849452 0.000000 4.679686 3.141414 3.141408 2.806612 4.222437 2.205780 4.949540 3.490217 2.681137 5.286083 1.094009 6.378664 3.941162 6.598717 2.143825 7.076065 3.443347 2.605969 2.605687 3.781103 5.283051 0.000000 2.565064 7.740476 7.740769 4.636299 3.482945 4.839522 2.164806 3.930621 6.028499 3.935250 6.228003 1.093886 4.814303 3.455412 6.773440 2.179445 6.170116 6.911163 6.911212 6.055336 5.030174 7.031522 0.000000 2.575505 7.077690 7.077805 4.638785 4.851783 3.479727 3.939751 2.166660 6.030521 6.238583 3.940935 4.821268 1.093850 6.783209 3.458557 6.178091 2.180525 6.490166 6.489936 6.806204 7.054529 5.034691 4.595637 0.000000 5.303355 6.843258 6.843688 4.699185 3.460316 5.926294 3.938814 6.125408 5.065031 2.154991 7.222200 3.430450 7.525004 1.095237 8.390069 2.193282 8.528693 5.987101 5.987466 4.291058 2.445130 7.436403 4.358430 7.878273 0.000000 5.303883 5.155277 5.155223 4.684075 5.918267 3.453959 6.119003 3.937841 5.046754 7.221601 2.154204 7.519257 3.433259 8.389364 1.095018 8.526742 2.193754 4.910347 4.910003 6.150067 7.453205 2.458553 7.868312 4.360458 9.353233 0.000000 4.553933 8.159698 8.160071 5.399326 3.973848 6.187082 3.456797 5.774643 6.363713 3.442404 7.623451 2.161369 6.951373 2.194772 8.496811 1.094865 8.206230 7.308208 7.308423 5.940095 4.323293 8.167841 2.529662 6.950464 2.516328 9.566881 0.000000 4.557550 6.846460 6.846464 5.388862 6.186555 3.964106 5.773863 3.453762 6.351443 7.625937 3.442543 6.950753 2.160969 8.499205 2.194578 8.207652 1.095026 6.480961 6.480631 7.363211 8.185689 4.330788 6.944975 2.529168 9.569691 2.515790 9.111453 0.000000 C16H9N3 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 0 234.1912999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,18,19,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.2/rA:28N2N1N1C3C3C3C3C3CC3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s6;s4;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s2s9;s3s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4937826 0.3652244 0.2456344 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= 8778 NPrTT= 46179 LenC2= 7996 LenP2D= 27097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -778.047414776187 -778.097791790147 -0.050377013960 -778.152441574814 -0.054649784667 -777.795108235103 0.357333339711 -778.243688546903 -0.448580311800 -778.262469910833 -0.018781363930 -778.263470305061 -0.001000394228 -778.263612114943 -0.000141809882 -778.263626645130 -0.000014530187 -778.263684555145 -0.000057910015 -778.263682937579 0.000001617566 -778.263685022766 -0.000002085186 -778.263685047910 -0.000000025144 -778.263685146545 -0.000000098636 -778.263685154852 -0.000000008306 -778.263685155405 -0.000000000553 -778.263685155553 -0.000000000148 -778.263685155578 -0.000000000025 -778.263685156 18 7.742687657334e+02 -4.258286978429e+03 1.480137841441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953926. IVT= 151650 IEndB= 151650 NGot= 2818572288 MDV= 2582182923 LenX= 2582182923 LenY= 2582139218 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810744. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.05D-14 1.15D-09 XBig12= 9.96D+02 2.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.05D-14 1.15D-09 XBig12= 2.20D+02 2.94D+00. 84 vectors produced by pass 2 Test12= 1.05D-14 1.15D-09 XBig12= 1.62D+00 1.80D-01. 84 vectors produced by pass 3 Test12= 1.05D-14 1.15D-09 XBig12= 1.25D-03 5.14D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.15D-09 XBig12= 4.18D-07 6.46D-05. 20 vectors produced by pass 5 Test12= 1.05D-14 1.15D-09 XBig12= 3.74D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.15D-09 XBig12= 3.98D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.039 -23.630 202.420 -0.002 0.001 103.325 646.994 -58.177 451.868 -0.009 0.008 194.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472.900S Sat Sep 2 23:16:46 2017 -14.04645 -14.04645 -14.01732 -10.02375 -9.98161 -9.98159 -9.97203 -9.96675 -9.96468 -9.95664 -9.95145 -9.93895 -9.93670 -9.93284 -9.93110 -9.93036 -9.92980 -9.92727 -9.92419 -0.89154 -0.87486 -0.86313 -0.81161 -0.80179 -0.77664 -0.73376 -0.71158 -0.70201 -0.67857 -0.62132 -0.59683 -0.57024 -0.55935 -0.55150 -0.52365 -0.52019 -0.48749 -0.47230 -0.44913 -0.44081 -0.43063 -0.42174 -0.40620 -0.39905 -0.39834 -0.39438 -0.36088 -0.35067 -0.34378 -0.34087 -0.33707 -0.33449 -0.33271 -0.32910 -0.32199 -0.31760 -0.31032 -0.30880 -0.29669 -0.25580 -0.24928 -0.22540 -0.21302 -0.12933 -0.07361 -0.06287 -0.05775 -0.04789 -0.04338 -0.03137 -0.01427 0.00184 0.02562 0.06097 0.07079 0.08832 0.09330 0.10843 0.11515 0.11663 0.11997 0.12582 0.12825 0.14370 0.14850 0.15652 0.18017 0.18548 0.19667 0.19696 0.20310 0.20474 0.21491 0.22414 0.22913 0.23613 0.24674 0.25116 0.25602 0.26386 0.27193 0.28548 0.28616 0.29696 0.29919 0.30968 0.31354 0.32965 0.33403 0.33726 0.34556 0.34954 0.35289 0.35382 0.35778 0.35946 0.36273 0.36557 0.37039 0.37346 0.39376 0.39849 0.39961 0.40769 0.40863 0.42960 0.44290 0.44961 0.45958 0.46901 0.47192 0.48168 0.48501 0.48707 0.49173 0.50133 0.53779 0.54236 0.55811 0.55827 0.56816 0.58670 0.59173 0.60295 0.60538 0.62639 0.62647 0.64189 0.64773 0.66221 0.66427 0.67352 0.69520 0.69848 0.74859 0.75349 0.76459 0.78362 0.79469 0.81835 0.86785 0.90492 0.91510 0.92127 0.93692 0.94051 0.97062 0.97431 0.97468 0.97996 0.99877 1.00467 1.05534 1.11115 1.12270 1.13558 1.15984 1.18770 1.21731 1.23020 1.25403 1.29031 1.29643 1.29926 1.32140 1.37130 1.45025 1.48616 1.50615 22.24215 22.41806 22.47151 22.49302 22.53477 22.54351 22.55079 22.58511 22.60172 22.61291 22.65693 22.66796 22.67988 22.73890 22.75372 22.78270 31.45340 31.45940 31.55742 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H -0.024538 0.030214 0.030205 0.360042 0.251184 0.225883 -0.097182 -0.097412 -0.285752 -0.366153 -0.328914 -0.302057 -0.308591 -0.263841 -0.274639 -0.233306 -0.227826 -0.159838 -0.159836 0.281735 0.205953 0.245279 0.273711 0.271801 0.235383 0.237956 0.240762 0.239776 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 N N N C C C C C C C C C C C C C C C C -0.024538 0.030214 0.030205 0.360042 0.251184 0.225883 -0.097182 -0.097412 -0.004017 -0.160199 -0.083636 -0.028347 -0.036790 -0.028458 -0.036684 0.007457 0.011951 -0.159838 -0.159836 0.00000 1.18297499e+00 4.35197307e-01 -7.82340311e-05 2.88038763e+02 -2.36301044e+01 2.02420404e+02 -1.65550331e-03 1.49028584e-03 1.03324801e+02 -5.7747 -2.8049 -0.0010 -0.0006 -0.0001 5.2816 32.2520 56.4054 88.1629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2036 56.3995 88.1624 106.3228 108.2756 114.7390 173.6824 237.5218 237.7497 266.9133 311.3361 354.0545 374.5940 395.5026 405.8258 428.7462 456.9776 476.9316 499.3983 536.6390 563.8156 577.8477 598.4197 631.5439 635.3012 650.1336 701.1860 750.6157 759.7356 770.7906 803.9752 805.0431 860.5455 866.0084 878.9770 894.6286 930.1606 963.8629 971.2021 998.9269 1000.8015 1005.3261 1020.7810 1022.9718 1036.3412 1113.2222 1147.3879 1164.6791 1188.8000 1213.9673 1247.7898 1261.4393 1261.9734 1288.7623 1310.6850 1330.1438 1362.6038 1393.7947 1414.1866 1445.2650 1457.8034 1484.8339 1529.8140 1550.5852 1553.1095 1611.5268 1634.7651 2199.9914 2203.4962 3026.1833 3122.0737 3138.6280 3143.9420 3149.4826 3159.5195 3164.3731 3176.2892 3176.7109 9.2257 6.0168 5.4895 10.5063 3.8711 10.8082 5.8314 4.6306 5.1095 8.1627 6.2646 7.9028 8.7162 4.0157 7.0184 5.5419 6.0808 2.7895 3.2925 7.0790 12.3756 3.6827 7.0472 7.0380 4.5960 6.4763 5.7760 3.1268 1.4751 1.3711 2.3795 7.0447 6.5442 1.6665 2.0074 6.6587 6.3276 1.3706 1.3573 1.3414 1.3494 4.1688 2.3380 2.2088 4.5661 2.0828 1.3571 1.2320 1.1740 1.4048 1.6672 1.3023 2.1694 1.7320 3.8465 3.1584 2.3203 2.3157 8.0301 2.5704 3.0911 2.7853 7.2452 7.4465 6.9767 5.8211 6.3579 12.5563 12.6062 1.0786 1.0866 1.0856 1.0891 1.0892 1.0943 1.0958 1.1001 1.1002 0.0056 0.0113 0.0251 0.0700 0.0267 0.0838 0.1036 0.1539 0.1702 0.3426 0.3578 0.5837 0.7206 0.3701 0.6810 0.6002 0.7482 0.3738 0.4838 1.2011 2.3179 0.7245 1.4869 1.6539 1.0929 1.6128 1.6732 1.0380 0.5016 0.4799 0.9062 2.6900 2.8553 0.7364 0.9138 3.1400 3.2256 0.7502 0.7543 0.7887 0.7963 2.4824 1.4354 1.3619 2.8894 1.5208 1.0527 0.9847 0.9775 1.2198 1.5294 1.2209 2.0356 1.6949 3.8932 3.2924 2.5382 2.6505 9.4620 3.1633 3.8705 3.6180 9.9903 10.5485 9.9153 8.9069 10.0109 35.8058 36.0628 5.8200 6.2402 6.3010 6.3423 6.3654 6.4363 6.4647 6.5389 6.5415 0.2965 1.6656 1.8331 6.3532 0.6743 3.3002 1.3152 0.0005 0.3460 2.4792 0.2836 0.0869 3.2795 4.7246 0.1199 0.4040 4.6253 0.0004 0.0132 3.9153 0.7812 1.9504 7.5424 12.0651 9.3073 0.6181 8.4900 4.4907 111.9780 42.9589 11.8738 0.1523 5.2213 2.1110 4.1001 8.3516 1.6326 0.0557 0.3208 0.8188 0.0569 14.2647 7.4617 3.2901 4.8123 0.0721 14.6609 2.1395 0.4322 2.4897 0.7071 1.0274 10.3758 1.9561 3.3190 0.3247 2.0980 0.5623 33.9965 27.3400 4.9022 0.5766 26.6991 2.6535 0.0758 0.6562 0.8146 1.2899 3.3615 8.4803 11.1079 0.5996 12.9394 9.4288 17.3715 15.9227 38.0901 3.6414 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.41 -0.19 0.07 -0.41 0.19 0.07 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.08 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