Gaussian 09 GINC-KIMIK2065 CBGUSER 000078559 EM64L-G09RevD.01 13-Jun-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 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s5;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-598.inp" -scrdir="/scratch/" chk=000078559.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078559 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 4 4 4 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 6 3 6 8 5 5 6 19 20 7 9 10 11 12 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 29 30 1.2194 1.3756 1.4013 1.3857 1.2942 1.4984 1.5017 1.0922 1.0923 1.4542 1.3948 1.3948 1.3997 1.3996 1.3949 1.0859 1.3949 1.0868 1.3949 1.0812 1.3949 1.0869 1.3948 1.0861 1.395 1.0861 1.3948 1.0863 1.3949 1.0861 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 6 2 5 5 5 6 6 19 3 3 4 1 1 2 5 5 9 2 2 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 5 6 19 20 19 20 20 4 7 7 2 4 4 9 10 10 11 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 14 29 29 16 30 30 113.4186 119.4741 127.1074 107.3919 101.2991 111.401 111.3976 109.8665 109.8654 112.4507 113.2667 125.1659 121.5675 129.2633 126.113 104.6237 120.009 119.9936 119.9974 120.3488 120.3207 119.3304 120.0084 122.1379 117.8537 120.0033 121.4263 118.5704 120.3349 124.0552 115.6099 120.3309 121.9378 117.7313 119.9902 120.0333 119.9766 119.9932 120.0236 119.9832 120.0 120.0808 119.9193 120.0042 120.0304 119.9655 120.0075 120.0024 119.9901 119.9996 120.0014 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 8 3 3 8 8 3 3 6 6 2 2 6 6 19 19 20 20 5 5 19 19 20 20 3 3 4 4 5 5 10 10 5 5 9 9 2 2 12 12 2 2 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 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 17 17 17 17 18 18 18 18 18 18 18 18 5 5 1 4 1 4 11 12 11 12 4 7 3 7 3 7 3 7 1 2 1 2 1 2 9 10 9 10 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 14 29 14 29 13 29 13 29 16 30 16 30 15 30 15 30 0.0091 -179.9574 -179.9924 -0.0028 -0.029 179.9606 179.9627 -0.0855 0.0013 179.9531 -0.0116 179.9825 0.0096 -179.9847 116.7865 -63.2078 -116.7645 63.2412 179.9864 -0.0036 62.0917 -117.8983 -62.1233 117.8867 -179.9939 0.0195 -0.0003 -179.9869 -179.9818 0.0083 0.0047 179.9948 179.9913 -0.0107 0.0047 -179.9973 179.9569 -0.0546 0.0046 179.9931 -179.9474 0.0319 0.0049 179.9842 -0.0095 179.9966 180.0 0.0061 -0.0095 -179.9926 179.9925 0.0094 -0.0095 -179.9986 -179.9989 0.012 -0.0096 179.9986 -179.9897 0.0185 0.0047 -179.9939 179.9987 0.0 0.0047 -179.9966 179.9878 -0.0135 0.0047 -179.9926 179.9939 -0.0034 0.0047 -179.9979 179.9966 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 45564 LenC2= 7728 LenP2D= 25622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00950 0.01087 0.01328 0.01372 0.01714 0.01880 0.01888 0.01911 0.02032 0.02101 0.02123 0.02128 0.02144 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.05430 0.06229 0.08539 0.09652 0.14463 0.15855 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16012 0.21126 0.21956 0.22001 0.22004 0.22189 0.23513 0.23910 0.24125 0.24523 0.25000 0.25056 0.27704 0.29988 0.34230 0.34482 0.34556 0.35163 0.35199 0.35221 0.35257 0.35261 0.35264 0.35265 0.35303 0.35432 0.36064 0.37471 0.38493 0.41647 0.42203 0.42267 0.42987 0.44466 0.45831 0.46111 0.46386 0.46482 0.46488 0.46499 0.46528 0.49507 0.51696 0.52603 0.64892 0.93338 RFO step: Lambda=-5.03467087D-06. 1 2 3 0.00147808 0.00000100 0.00000000 0.00000054 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.37690 2.69232 2.68391 2.70589 2.51601 2.85931 2.90062 2.08764 2.08765 2.77270 2.68869 2.69361 2.68420 2.68268 2.66562 2.07127 2.65816 2.06832 2.66653 2.06277 2.66302 2.06325 2.67108 2.07006 2.67844 2.07016 2.67011 2.07069 2.67291 2.07076 2.06996 2.06949 1.96398 2.06779 2.25141 1.88530 1.79319 1.97686 1.97683 1.92314 1.92313 1.87053 1.95545 2.12857 2.19916 2.21952 2.23681 1.82685 2.09928 2.10908 2.07482 2.10375 2.08011 2.09933 2.10377 2.09378 2.08564 2.10107 2.07167 2.11045 2.08014 2.09219 2.11086 2.08676 2.08010 2.11632 2.09735 2.09096 2.09488 2.10060 2.08980 2.09278 2.11228 2.07509 2.09581 2.10683 2.08060 2.09576 2.08876 2.09681 2.09762 2.08104 2.10134 2.10081 -0.00001 3.14150 3.14154 0.00004 0.00005 -3.14146 3.14141 -0.00017 -0.00028 3.14132 -0.00003 3.14158 0.00005 -3.14156 2.07419 -1.06743 -2.07406 1.06752 -3.14155 -0.00005 1.03027 -2.11141 -1.03023 2.11127 3.14157 -0.00002 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00005 0.00000 -3.14155 3.14159 -0.00001 0.00000 -3.14159 -0.00001 3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14155 -0.00004 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00001 0.00003 0.00013 -0.00032 -0.00051 -0.00040 0.00027 -0.00034 0.00002 0.00002 0.00004 -0.00001 -0.00004 0.00008 -0.00013 0.00018 0.00001 0.00028 0.00003 0.00018 0.00002 0.00021 0.00011 0.00020 -0.00001 0.00008 0.00001 0.00022 -0.00004 0.00009 -0.00002 0.00004 0.00008 0.00044 -0.00068 0.00025 -0.00054 -0.00016 0.00006 0.00006 0.00001 0.00001 0.00002 0.00037 -0.00022 -0.00015 0.00051 -0.00042 -0.00010 0.00000 -0.00011 0.00010 0.00026 -0.00027 0.00001 -0.00005 0.00014 -0.00010 0.00000 0.00013 -0.00013 0.00002 0.00019 -0.00021 0.00008 0.00008 -0.00016 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00009 -0.00003 -0.00006 0.00008 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -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 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00002 0.00002 -0.00002 -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 0.00000 -0.00001 -0.00061 0.00092 -0.00013 -0.00017 0.00082 0.00042 0.00000 0.00000 -0.00009 0.00002 0.00006 0.00007 -0.00001 0.00010 0.00010 0.00014 0.00008 0.00011 0.00005 0.00003 0.00015 0.00016 0.00007 0.00012 0.00006 0.00016 0.00006 0.00017 0.00006 0.00008 0.00006 0.00038 -0.00072 0.00034 -0.00016 -0.00039 -0.00001 -0.00001 -0.00009 -0.00010 0.00056 0.00042 -0.00016 -0.00025 0.00015 0.00009 -0.00024 -0.00003 -0.00007 0.00010 0.00068 -0.00060 -0.00008 -0.00009 0.00007 0.00003 0.00000 0.00005 -0.00005 0.00000 0.00022 -0.00021 0.00012 -0.00003 -0.00009 0.00007 -0.00010 0.00003 -0.00004 -0.00008 0.00012 0.00010 -0.00022 0.00011 0.00003 -0.00020 0.00017 -0.00003 -0.00004 0.00007 -0.00017 0.00008 0.00009 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00036 0.00036 0.00036 -0.00002 0.00001 0.00026 0.00029 -0.00031 -0.00028 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00101 -0.00197 -0.00074 -0.00030 -0.00042 -0.00138 0.00002 0.00002 0.00034 -0.00005 -0.00018 0.00002 -0.00022 0.00023 -0.00016 0.00035 -0.00005 0.00023 -0.00003 0.00039 0.00002 0.00015 -0.00013 -0.00003 -0.00005 0.00020 -0.00019 -0.00007 -0.00016 -0.00002 0.00010 0.00077 -0.00094 0.00018 -0.00141 0.00002 0.00021 0.00022 -0.00019 -0.00020 -0.00008 0.00052 -0.00032 -0.00020 0.00145 -0.00156 0.00011 0.00015 -0.00028 0.00013 -0.00022 0.00023 -0.00002 -0.00005 0.00071 -0.00066 0.00003 0.00068 -0.00071 0.00016 0.00082 -0.00098 0.00014 0.00063 -0.00078 -0.00008 0.00016 -0.00008 -0.00015 0.00039 -0.00025 -0.00035 0.00076 -0.00042 -0.00028 0.00069 -0.00041 0.00012 0.00016 -0.00028 0.00034 -0.00009 -0.00025 0.00004 0.00006 0.00009 -0.00008 0.00006 -0.00011 0.00004 0.00002 0.00007 0.00005 0.00003 -0.00001 -0.00007 -0.00003 -0.00018 -0.00014 0.00005 0.00009 -0.00008 0.00009 -0.00025 -0.00008 0.00009 0.00026 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00002 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 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00041 -0.00105 -0.00087 -0.00048 0.00040 -0.00096 0.00002 0.00002 0.00025 -0.00003 -0.00012 0.00009 -0.00023 0.00033 -0.00006 0.00050 0.00003 0.00033 0.00003 0.00042 0.00017 0.00031 -0.00006 0.00009 0.00000 0.00036 -0.00013 0.00010 -0.00009 0.00006 0.00016 0.00114 -0.00166 0.00052 -0.00157 -0.00038 0.00020 0.00021 -0.00028 -0.00030 0.00048 0.00093 -0.00048 -0.00045 0.00159 -0.00147 -0.00013 0.00012 -0.00035 0.00023 0.00046 -0.00037 -0.00010 -0.00014 0.00078 -0.00063 0.00002 0.00073 -0.00075 0.00016 0.00103 -0.00119 0.00026 0.00061 -0.00087 -0.00001 0.00006 -0.00005 -0.00019 0.00031 -0.00012 -0.00024 0.00054 -0.00030 -0.00025 0.00049 -0.00024 0.00009 0.00012 -0.00021 0.00017 -0.00001 -0.00016 0.00004 0.00008 0.00011 -0.00009 0.00007 -0.00013 0.00002 0.00001 0.00006 0.00005 0.00002 -0.00002 -0.00008 -0.00003 -0.00055 -0.00051 0.00041 0.00046 -0.00010 0.00009 0.00001 0.00021 -0.00022 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 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 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 2.37686 2.69273 2.68287 2.70502 2.51553 2.85971 2.89966 2.08766 2.08766 2.77295 2.68866 2.69349 2.68429 2.68245 2.66595 2.07121 2.65866 2.06836 2.66686 2.06280 2.66344 2.06342 2.67139 2.07000 2.67853 2.07016 2.67047 2.07056 2.67301 2.07066 2.07002 2.06966 1.96512 2.06613 2.25193 1.88373 1.79281 1.97706 1.97704 1.92285 1.92282 1.87101 1.95638 2.12809 2.19871 2.22111 2.23535 1.82673 2.09940 2.10873 2.07505 2.10421 2.07974 2.09923 2.10362 2.09455 2.08501 2.10109 2.07240 2.10969 2.08030 2.09323 2.10966 2.08702 2.08071 2.11545 2.09734 2.09102 2.09483 2.10042 2.09011 2.09266 2.11204 2.07564 2.09551 2.10657 2.08110 2.09552 2.08885 2.09693 2.09741 2.08120 2.10133 2.10065 0.00004 3.14157 -3.14154 -0.00005 0.00012 -3.14158 3.14144 -0.00016 -0.00022 3.14137 0.00000 3.14157 -0.00003 3.14159 2.07364 -1.06793 -2.07364 1.06797 3.14153 0.00005 1.03028 -2.11120 -1.03045 2.11125 3.14159 -0.00001 -0.00003 3.14156 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00002 0.00000 -3.14157 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14157 -0.00003 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000685 0.000140 0.005998 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.166639e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 4 4 4 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 6 3 6 8 5 5 6 19 20 7 9 10 11 12 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 29 30 1.2578 1.4247 1.4203 1.4319 1.3314 1.5131 1.5349 1.1047 1.1047 1.4672 1.4228 1.4254 1.4204 1.4196 1.4106 1.0961 1.4066 1.0945 1.4111 1.0916 1.4092 1.0918 1.4135 1.0954 1.4174 1.0955 1.413 1.0958 1.4144 1.0958 1.0954 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 6 2 5 5 5 6 6 19 3 3 4 1 1 2 5 5 9 2 2 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 5 6 19 20 19 20 20 4 7 7 2 4 4 9 10 10 11 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 14 29 29 16 30 30 112.5278 118.4758 128.9964 108.0197 102.7422 113.2658 113.2637 110.1876 110.187 107.1736 112.0392 121.9581 126.0026 127.1689 128.16 104.671 120.2801 120.8412 118.8786 120.5361 119.1814 120.2825 120.5369 119.9647 119.4984 120.3823 118.6981 120.9197 119.183 119.8739 120.9431 119.5627 119.181 121.2563 120.1693 119.8032 120.0275 120.3556 119.7369 119.9075 121.025 118.8939 120.0811 120.7122 119.2098 120.078 119.6773 120.1381 120.1846 119.2346 120.3977 120.3677 -DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 8 3 3 8 8 3 3 6 6 2 2 6 6 19 19 20 20 5 5 19 19 20 20 3 3 4 4 5 5 10 10 5 5 9 9 2 2 12 12 2 2 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 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 17 17 17 17 18 18 18 18 18 18 18 5 5 1 4 1 4 11 12 11 12 4 7 3 7 3 7 3 7 1 2 1 2 1 2 9 10 9 10 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 14 29 14 29 13 29 13 29 16 30 16 30 15 30 15 -0.0004 179.9946 -180.003 0.0022 0.0027 -179.9922 179.9897 -0.0097 -0.0163 179.9844 -0.0016 179.9994 0.0028 180.0017 118.8421 -61.159 -118.8347 61.1642 180.0024 -0.0028 59.0302 -120.975 -59.0281 120.9667 179.9989 -0.0014 0.0001 179.9998 -180.0 -0.0005 0.0003 179.9998 180.0003 0.0002 0.0 179.9999 180.0008 0.0029 0.0002 -179.9977 -180.0004 -0.0003 0.0002 -179.9997 -0.0003 179.9998 -179.9998 0.0003 -0.0002 179.9997 -180.0 -0.0002 0.0 179.9997 179.9978 -0.0025 -0.0008 179.9993 179.9992 -0.0008 0.0002 -180.0 180.0 -0.0001 0.0001 -179.9998 -179.9998 0.0004 -0.0005 179.9998 -180.0002 0.0001 0.001 -179.9994 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s5;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369322 0.000000 3.502234 1.375594 0.000000 2.429126 2.298117 2.334980 0.000000 3.513507 2.152061 1.294162 1.498421 0.000000 1.219435 1.401320 2.321255 1.501690 2.319934 0.000000 4.877646 3.567039 2.440782 2.577098 1.454209 3.724965 0.000000 3.013413 1.385735 2.385025 3.659266 3.454668 2.495405 4.794431 0.000000 5.365086 4.594246 3.677977 2.937044 2.467626 4.368325 1.394824 5.921314 0.000000 5.974772 4.245195 2.900709 3.846173 2.467389 4.768082 1.394771 5.237443 2.415828 0.000000 2.868182 2.416460 3.668465 4.376657 4.565035 2.939749 5.982173 1.399659 6.981934 6.563623 0.000000 4.398929 2.416091 2.769175 4.666456 4.044457 3.746924 5.151038 1.399625 6.441273 5.220642 2.416031 0.000000 6.759040 5.898303 4.853440 4.331701 3.746749 5.757578 2.416089 7.182171 1.394916 2.789790 8.306939 7.561153 0.000000 7.252461 5.630590 4.294341 4.993032 3.746513 6.066436 2.415952 6.629551 2.789639 1.394884 7.958491 6.552408 2.416050 0.000000 4.191506 3.690941 4.809243 5.759236 5.834499 4.334192 7.208784 2.424231 8.285186 7.642060 1.394897 2.789804 9.579093 9.028505 0.000000 5.356472 3.690621 4.164025 5.982360 5.436810 4.917488 6.535510 2.424116 7.834938 6.524940 2.789681 1.394855 8.940036 7.817306 2.415940 0.000000 7.588789 6.331398 5.100148 5.187901 4.243884 6.481336 2.789674 7.485071 2.415803 2.415991 8.734885 7.608638 1.394750 1.394957 9.909164 8.932210 0.000000 5.272670 4.184930 5.006948 6.440908 6.196850 5.153131 7.445116 2.799195 8.658152 7.625484 2.415940 2.416052 9.859941 8.966626 1.394791 1.394902 9.996731 0.000000 2.791880 3.025740 3.055596 1.092221 2.152345 2.136067 2.915421 4.326953 2.971652 4.218798 4.949844 5.346461 4.296665 5.237240 6.323342 6.638353 5.268668 7.054632 0.000000 2.792055 3.025671 3.055448 1.092252 2.152326 2.136076 2.915609 4.327200 2.972053 4.218788 4.950403 5.346243 4.296911 5.237276 6.323723 6.638070 5.268791 7.054631 1.815800 0.000000 4.908624 4.643472 4.014682 2.587254 2.721064 4.088942 2.176251 6.024157 1.085873 3.413757 6.916344 6.756381 2.130797 3.874967 8.277218 8.143975 3.384900 8.817955 2.443344 2.443963 0.000000 6.028585 3.989539 2.620960 4.202842 2.708814 4.811212 2.169591 4.740472 3.410092 1.086769 6.124253 4.472228 3.876316 2.139325 7.067802 5.696326 3.391029 6.886567 4.686626 4.686492 4.330266 0.000000 2.187184 2.721879 4.090254 4.192716 4.733028 2.691129 6.186759 2.196126 7.013295 6.965015 1.081214 3.423074 8.386532 8.346142 2.102037 3.868609 8.975946 3.364056 4.673492 4.674503 6.779927 6.676603 0.000000 4.960314 2.688151 2.463348 4.685109 3.741396 4.089347 4.603679 2.179403 5.966405 4.428346 3.415771 1.086904 6.958504 5.694809 3.876093 2.130239 6.843666 3.385184 5.367414 5.366855 6.441514 3.567707 4.353288 0.000000 7.334025 6.747706 5.801976 4.952039 4.620090 6.435731 3.400521 8.074678 2.154526 3.875900 9.127594 8.545798 1.086111 3.400127 10.438452 9.933693 2.153774 10.800173 4.788829 4.789133 2.445934 4.962403 9.112935 7.990560 0.000000 8.129165 6.327911 4.956516 5.957343 4.619756 6.921951 3.400363 7.185133 3.875778 2.154418 8.557643 6.907308 3.400165 1.086138 9.525795 8.075798 2.154054 9.313088 6.235487 6.235408 4.961056 2.458117 9.046744 5.950782 4.296819 0.000000 4.593218 4.568611 5.776357 6.467557 6.719245 4.985453 8.129711 3.408298 9.134778 8.645700 2.155132 3.876058 10.462053 10.037764 1.086254 3.399786 10.867764 2.153320 6.974943 6.975472 9.035701 8.113761 2.406949 4.962281 11.277535 10.569484 0.000000 6.393081 4.567599 4.802555 6.817586 6.096650 5.868960 7.044640 3.407730 8.397950 6.826097 3.875798 2.154446 9.401901 8.028870 3.399952 1.086117 9.239185 2.153798 7.476696 7.476206 8.817070 5.890305 4.954520 2.444273 10.434643 8.143597 4.296179 0.000000 8.657928 7.412840 6.166786 6.246443 5.330065 7.561178 3.875856 8.549848 3.400180 3.400253 9.812303 8.620314 2.154108 2.154163 10.972636 9.921039 1.086182 11.021418 6.282360 6.282476 4.276124 4.284008 10.062009 7.812067 2.480551 2.480678 11.940286 10.172742 0.000000 6.267726 5.270997 6.067024 7.523677 7.272495 6.217843 8.499228 3.885262 9.729573 8.618891 3.400164 3.400231 10.915299 9.937886 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3.449611 5.391422 5.391136 6.414791 3.404610 4.342083 0.000000 7.601503 6.897223 5.868000 5.116463 4.678567 6.623797 3.450567 8.242023 2.173871 3.923532 9.358192 8.623417 1.095430 3.441730 10.650181 10.016424 2.178883 10.957908 4.976028 4.976081 2.494744 5.017943 9.316089 7.955638 0.000000 8.280520 6.392239 4.968182 6.074520 4.683137 7.027279 3.448199 7.215760 3.919642 2.169651 8.620328 6.838834 3.440346 1.095482 9.536622 7.979487 2.181141 9.267646 6.406899 6.406897 5.015686 2.512445 9.086477 5.820674 4.347431 0.000000 4.712956 4.637747 5.872176 6.621417 6.868400 5.115317 8.260129 3.430891 9.352027 8.716879 2.164717 3.920058 10.669158 10.113985 1.095761 3.435323 11.017043 2.179268 7.158016 7.157990 9.281862 8.087349 2.501903 5.011728 11.522683 10.599256 0.000000 6.497830 4.623383 4.836434 6.896230 6.167705 5.960625 7.040797 3.434286 8.441022 6.746041 3.926933 2.166525 9.407613 7.921744 3.435103 1.095799 9.184517 2.180604 7.599532 7.599245 8.886793 5.751264 5.018468 2.510590 10.461743 7.984714 4.345833 0.000000 8.891630 7.537350 6.218643 6.409628 5.406464 7.729052 3.939231 8.662895 3.440428 3.441705 9.974499 8.631501 2.180027 2.184033 11.094490 9.916239 1.095378 11.081847 6.487490 6.487517 4.340512 4.353607 10.200961 7.734385 2.511621 2.514321 12.089541 10.102472 0.000000 6.408680 5.359007 6.156309 7.669016 7.409707 6.358326 8.583547 3.927199 9.882993 8.627720 3.449414 3.445943 11.039980 9.930419 2.182133 2.183152 11.067009 1.095129 8.310182 8.310007 10.087935 7.759237 4.354934 4.356638 12.022642 10.162485 2.516319 2.517280 12.065808 0.000000 1.0245510 0.2063604 0.1719506 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 45564 LenC2= 7690 LenP2D= 25395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.159967084642 -762.022531091806 0.137435992836 -762.397073383668 -0.374542291862 -762.446843375888 -0.049769992220 -762.486983521684 -0.040140145795 -762.492782541582 -0.005799019898 -762.493216911840 -0.000434370258 -762.493260566220 -0.000043654380 -762.493272780023 -0.000012213804 -762.493342791363 -0.000070011339 -762.493342707588 0.000000083774 -762.493343029921 -0.000000322332 -762.493343081947 -0.000000052026 -762.493343114312 -0.000000032365 -762.493343115857 -0.000000001545 -762.493343115936 -0.000000000079 -762.493343115957 -0.000000000021 -762.493343115956 0.000000000001 -762.493343116 18 7.600118106152e+02 -4.114137792494e+03 1.421957938750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26049917e+00 -4.09355152e-01 8.81627916e-05 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.039971707 0.042118705 0.000003100 0.013683948 0.011810825 -0.000035237 0.001543690 -0.034133952 -0.000015034 -0.002261133 -0.009021231 0.000021428 -0.038724768 0.019363685 -0.000005994 -0.028148568 -0.017120200 -0.000015776 0.022480416 -0.000392069 0.000027747 0.012985465 -0.005127709 0.000075869 -0.011122575 0.012559067 0.000010082 -0.003796704 -0.020788628 -0.000011993 0.014847827 0.014914081 -0.000052282 -0.007035484 -0.017580272 0.000028204 -0.006444081 0.007551750 -0.000017836 0.002230552 -0.010044026 0.000019443 0.003534528 -0.001732261 0.000003947 0.000342394 -0.004181924 -0.000027175 -0.014619599 -0.003293807 -0.000005413 0.016274117 -0.006736360 0.000005403 -0.004530457 0.008114002 -0.001811316 -0.004530488 0.008104393 0.001798987 0.004237676 0.005417747 -0.000001005 0.007065123 0.000047504 0.000002327 -0.009163622 0.006053181 0.000013110 -0.006694265 0.002659147 -0.000006853 -0.004578283 0.004306344 0.000000680 -0.001087329 -0.006236281 -0.000008363 0.004007092 0.004562242 -0.000009755 -0.000421577 -0.006244810 0.000008995 -0.006284850 -0.001928829 0.000002501 0.006239249 -0.003020312 0.000002208 0.042118705 0.011358028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.510329960699 -762.510412748716 -0.000082788018 -762.510376977304 0.000035771413 -762.510419824846 -0.000042847543 -762.510474091356 -0.000054266510 -762.510474072097 0.000000019259 -762.510474262563 -0.000000190467 -762.510474304910 -0.000000042347 -762.510474327131 -0.000000022221 -762.510474327833 -0.000000000701 -762.510474327878 -0.000000000046 -762.510474327895 -0.000000000017 -762.510474328 12 7.587245034004e+02 -4.072414157002e+03 1.401911304976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 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 -18.759825 -14.083718 -14.051493 -10.021555 -9.967296 -9.955472 -9.937953 -9.936939 -9.925099 -9.922614 -9.922305 -9.920892 -9.919372 -9.906936 -9.905641 -9.904345 -9.903412 -9.902013 -0.987777 -0.944537 -0.818789 -0.790156 -0.761635 -0.721777 -0.704235 -0.690046 -0.675684 -0.666470 -0.595175 -0.589446 -0.560625 -0.550138 -0.527668 -0.508134 -0.476209 -0.466861 -0.452438 -0.441792 -0.431811 -0.418376 -0.409156 -0.400799 -0.389053 -0.388358 -0.382980 -0.380193 -0.373114 -0.367901 -0.353660 -0.326370 -0.326101 -0.320699 -0.319165 -0.315874 -0.303459 -0.269958 -0.266521 -0.242763 -0.234609 -0.225630 -0.218478 -0.191632 -0.099386 -0.060795 -0.051742 -0.036194 -0.019382 0.006759 0.060394 0.072333 0.089411 0.094565 0.095659 0.108187 0.115784 0.119525 0.129940 0.134152 0.141138 0.141846 0.147872 0.160296 0.173251 0.177885 0.180300 0.192004 0.194986 0.195548 0.210677 0.215045 0.230544 0.239481 0.249863 0.256358 0.258365 0.262025 0.270481 0.276568 0.287426 0.289105 0.292027 0.300870 0.311018 0.313150 0.327294 0.332720 0.335998 0.341236 0.350390 0.355522 0.360139 0.365743 0.371242 0.374063 0.374667 0.384030 0.389109 0.393460 0.397433 0.399438 0.404087 0.408577 0.418778 0.425622 0.436805 0.449165 0.458922 0.466599 0.467638 0.475280 0.489197 0.491620 0.495831 0.513645 0.530050 0.568947 0.579228 0.586590 0.597676 0.611572 0.622553 0.622727 0.627649 0.651764 0.654217 0.656224 0.661284 0.688439 0.704672 0.718305 0.738365 0.773482 0.785824 0.795039 0.842328 0.882397 0.905914 0.910387 0.930973 0.931323 0.938440 0.956077 0.966330 0.976381 0.987556 0.997097 1.034789 1.040682 1.063968 1.081828 1.123330 1.139207 1.144392 1.167732 1.191323 1.224457 1.273342 1.299760 1.305181 1.376066 1.393573 1.427448 1.476728 1.493051 1.542796 1.695627 22.279306 22.309526 22.452322 22.495550 22.541661 22.556711 22.560306 22.592653 22.630377 22.634464 22.670563 22.681422 22.705577 22.764218 22.773965 31.479183 31.541855 41.542541 29.117069 22.044593 22.046046 15.956510 15.952889 15.956630 15.953966 15.953502 15.954483 15.955584 15.956057 15.955650 15.954551 15.955859 15.955748 15.954499 15.956118 15.954499 2.111528 2.454921 1.773220 1.528461 1.651974 1.752647 1.617998 1.630845 1.610612 1.736376 1.596261 1.592198 1.474429 1.540017 1.601719 1.370301 1.225453 1.466972 1.053549 1.241004 1.482916 1.450292 1.564912 1.407088 1.202645 1.472678 1.334247 1.224684 1.467684 1.916758 1.106548 1.446828 1.457019 1.453985 1.122347 1.387775 1.381227 1.393756 1.998213 1.137699 1.273211 1.139672 2.346192 1.629137 1.657124 1.769123 1.408888 1.381280 1.586192 1.963244 2.202474 1.366117 1.322269 1.724852 1.440715 1.799552 1.346476 1.175236 1.242990 1.162465 1.339354 1.226600 1.884086 1.711323 1.469171 1.330053 1.552409 1.572004 1.314443 1.605283 1.112877 1.361663 1.245993 1.347477 1.632418 1.346027 1.447029 1.263673 1.367488 1.766896 1.285608 1.409199 1.576972 1.284811 1.269189 2.115798 1.816589 1.313198 1.335377 1.846768 1.904601 1.709461 1.558463 1.409020 1.615727 1.519510 2.092879 1.667056 1.664928 1.504155 2.060119 1.795529 1.488822 2.079512 2.207277 1.948280 2.446484 1.532417 2.475306 2.343026 1.471433 1.513061 1.431554 2.113460 2.994277 2.509300 2.637060 2.287449 2.241255 2.211576 2.291186 2.833405 3.422653 2.027449 2.056460 2.164272 2.147378 2.484263 2.053099 2.383627 2.432960 2.630332 2.315336 2.437827 2.600892 2.263027 2.955688 2.882539 2.814846 2.934354 2.907780 2.669417 2.934309 2.972238 2.872060 2.925711 2.955466 2.888250 2.904531 3.036382 2.966377 2.608225 2.606340 2.591060 2.856081 2.899801 2.714769 2.604446 2.781006 2.755705 2.794445 2.845433 2.972411 3.854757 2.924383 3.014333 4.093814 5.078592 57.410600 57.411465 57.404700 57.414681 57.405879 57.409091 57.406091 57.401884 57.391308 57.392190 57.396862 57.395448 57.393077 57.380177 57.381295 80.087725 80.050089 105.843767 7.587245034004D+02 PT1161.500S 2017-06-13T09:23:51.000+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 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189812 -0.246661 -0.018810 -0.691543 0.066511 0.142006 0.364587 0.413739 -0.352459 -0.379621 -0.352393 -0.394804 -0.264545 -0.237751 -0.245139 -0.212706 -0.233046 -0.248490 0.288733 0.288744 0.249086 0.268586 0.305029 0.273411 0.235779 0.237431 0.232541 0.231220 0.238703 0.231673 0.00000 -9.95547 -9.93795 -9.93694 -9.92510 -9.92261 -9.92231 -9.92089 -9.91937 -9.90694 -9.90564 -9.90434 -9.90341 -9.90201 -0.98778 -0.94454 -0.81879 -0.79016 -0.76164 -0.72178 -0.70424 -0.69005 -0.67568 -0.66647 -0.59517 -0.58945 -0.56063 -0.55014 -0.52767 -0.50813 -0.47621 -0.46686 -0.45244 -0.44179 -0.43181 -0.41838 -0.40916 -0.40080 -0.38905 -0.38836 -0.38298 -0.38019 -0.37311 -0.36790 -0.35366 -0.32637 -0.32610 -0.32070 -0.31916 -0.31587 -0.30346 -0.26996 -0.26652 -0.24276 -0.23461 -0.22563 -0.21848 -0.19163 -0.09939 -0.06079 -0.05174 -0.03619 -0.01938 0.00676 0.06039 0.07233 0.08941 0.09457 0.09566 0.10819 0.11578 0.11952 0.12994 0.13415 0.14114 0.14185 0.14787 0.16030 0.17325 0.17788 0.18030 0.19200 0.19499 0.19555 0.21068 0.21504 0.23054 0.23948 0.24986 0.25636 0.25837 0.26202 0.27048 0.27657 0.28743 0.28910 0.29203 0.30087 0.31102 0.31315 0.32729 0.33272 0.33600 0.34124 0.35039 0.35552 0.36014 0.36574 0.37124 0.37406 0.37467 0.38403 0.38911 0.39346 0.39743 0.39944 0.40409 0.40858 0.41878 0.42562 0.43681 0.44916 0.45892 0.46660 0.46764 0.47528 0.48920 0.49162 0.49583 0.51365 0.53005 0.56895 0.57923 0.58659 0.59768 0.61157 0.62255 0.62273 0.62765 0.65176 0.65422 0.65622 0.66128 0.68844 0.70467 0.71830 0.73837 0.77348 0.78582 0.79504 0.84233 0.88240 0.90591 0.91039 0.93097 0.93132 0.93844 0.95608 0.96633 0.97638 0.98756 0.99710 1.03479 1.04068 1.06397 1.08183 1.12333 1.13921 1.14439 1.16773 1.19132 1.22446 1.27334 1.29976 1.30518 1.37607 1.39357 1.42745 1.47673 1.49305 1.54280 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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0.91394 0.94221 0.74882 -0.04192 0.14501 0.24487 1.17442 0.81412 0.75542 0.53393 0.93184 0.92132 0.75031 0.09703 -0.00403 0.24706 1.17442 0.81414 0.75517 0.52786 0.91182 0.94012 0.75211 -0.05778 0.13693 0.24842 1.17443 0.81415 0.75780 0.52895 0.93835 0.91428 0.74425 0.12159 -0.00408 0.24062 1.17441 0.81418 0.75497 0.52986 0.93143 0.91496 0.75993 0.11136 0.00927 0.24852 0.50034 0.21651 0.50034 0.21651 0.51810 0.24498 0.51276 0.22139 0.50701 0.19187 0.51173 0.21419 0.51556 0.25357 0.51544 0.25225 0.51568 0.25727 0.51593 0.25832 0.51529 0.25052 0.51582 0.25568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.221165 -0.279928 -0.064366 -0.662493 0.110336 0.164767 0.335769 0.415647 -0.356069 -0.359960 -0.351232 -0.379843 -0.243184 -0.227372 -0.221427 -0.203205 -0.230343 -0.248880 0.283149 0.283152 0.236924 0.265855 0.301122 0.274077 0.230872 0.232311 0.227051 0.225746 0.234194 0.228493 0.00000 -1.33175592e+00 -4.75091341e-01 1.14542670e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3850 -1.2076 0.0003 3.5939 -86.0319 -100.8147 -109.7919 -7.9399 -0.0004 -0.0020 12.8476 -1.9352 -10.9124 -7.9399 -0.0004 -0.0020 -27.1319 -51.9567 0.0054 -32.5500 -18.7689 0.0012 0.2384 9.6166 0.0113 -0.0057 -5705.6697 -1409.6694 -124.1631 7.9357 -0.0250 -88.6273 0.0640 0.0317 0.0806 -1209.7941 -1280.7847 -260.2698 -0.0171 0.0292 3.6641 0 -762.5104743 9.39E-9 2.251E-4 9.551881,-1.4387869,-8.1130941,-5.9030858,-0.0002894,-0.0015118 C01 [X(C15H12N2O1)] -1.3317559 -0.4750913 0.0001145 @ -0.000281903 0.000274128 -0.000003857 -0.000090383 0.000734693 0.000000793 -0.000336062 -0.000702853 -0.000000211 0.000007613 0.000499994 -0.000003335 0.000843783 -0.000214088 0.000001119 0.000298039 -0.000678409 0.000009841 -0.000251762 -0.000091963 -0.000000756 -0.000491323 -0.000062999 -0.000002898 0.000367770 0.000098299 0.000000641 0.000407824 0.000318011 -0.000000067 -0.000342423 -0.000052475 0.000001822 -0.000206555 0.000511943 -0.000000025 -0.000145504 0.000150065 -0.000000240 -0.000158299 -0.000253911 0.000000018 0.000227154 0.000333111 -0.000000624 0.000016224 -0.000320036 -0.000000438 -0.000048333 -0.000081489 0.000000251 0.000002957 -0.000097242 0.000000610 0.000058463 -0.000001848 -0.000050224 0.000060447 -0.000001616 0.000048852 -0.000113441 0.000022909 -0.000000242 -0.000050589 -0.000118156 -0.000000178 0.000195711 0.000033844 -0.000000973 -0.000028078 -0.000157263 0.000000030 0.000004513 -0.000008512 0.000000025 -0.000028692 -0.000009849 0.000000174 0.000001533 -0.000066056 0.000000285 0.000045854 0.000026098 -0.000000378 -0.000026583 -0.000039532 -0.000000173 0.000062046 -0.000044798 0.000000159 224.17329999999987 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s5;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000078559 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s5;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1052.inp" -scrdir="/scratch/" chk=000078559-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078559 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000843 0.000225 0.004482 0.001524 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.617766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.2679034283 204 480 204 62 62 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s5;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399544 0.000000 3.578518 1.424716 0.000000 2.514728 2.340397 2.360922 0.000000 3.616028 2.230708 1.331415 1.513080 0.000000 1.257804 1.420265 2.365901 1.534940 2.381170 0.000000 5.021747 3.640686 2.448158 2.655605 1.467249 3.817194 0.000000 3.083224 1.431897 2.454685 3.754032 3.566694 2.574286 4.882004 0.000000 5.588817 4.723550 3.729626 3.074089 2.506475 4.525670 1.422795 6.072467 0.000000 6.111824 4.307741 2.904241 3.940095 2.515740 4.860078 1.425396 5.287716 2.452552 0.000000 2.959273 2.476828 3.762258 4.509115 4.706273 3.049664 6.110697 1.420416 7.187314 6.649337 0.000000 4.482003 2.459240 2.803382 4.736311 4.119012 3.820721 5.173362 1.419612 6.517020 5.190144 2.463029 0.000000 6.999399 6.031541 4.907244 4.484671 3.801441 5.927050 2.460399 7.326693 1.410586 2.828103 8.507688 7.617724 0.000000 7.418748 5.707998 4.310103 5.112073 3.803073 6.181429 2.457342 6.687701 2.824160 1.406638 8.054988 6.517091 2.447588 0.000000 4.309383 3.757693 4.896244 5.900574 5.973084 4.458824 7.320469 2.441984 8.476471 7.694982 1.411065 2.824319 9.757159 9.083686 0.000000 5.458815 3.747449 4.212535 6.074357 5.526969 5.013281 6.566098 2.444424 7.921331 6.488804 2.831147 1.409212 8.998932 7.766429 2.439108 0.000000 7.808494 6.448682 5.144984 5.338908 4.311087 6.637986 2.843853 7.595536 2.447793 2.450038 8.893545 7.623404 1.413475 1.417370 10.032446 8.936817 0.000000 5.400905 4.263883 5.090082 6.575859 6.327587 5.282242 7.528250 2.832070 8.809999 7.640161 2.458209 2.454088 9.987922 8.971083 1.412960 1.414445 10.065133 0.000000 2.872599 3.099824 3.123993 1.104731 2.197807 2.178722 3.030458 4.455204 3.131543 4.361225 5.108918 5.458074 4.479622 5.405756 6.496781 6.772058 5.460853 7.227427 0.000000 2.872579 3.099763 3.123930 1.104735 2.197785 2.178715 3.030461 4.455081 3.131583 4.361215 5.108886 5.457842 4.479663 5.405760 6.496705 6.771821 5.460877 7.227259 1.778083 0.000000 5.135483 4.764495 4.056611 2.704761 2.728609 4.238725 2.187127 6.182595 1.096068 3.449390 7.137119 6.846334 2.171109 3.920206 8.493997 8.253103 3.437145 8.996943 2.569942 2.570003 0.000000 6.078326 3.977969 2.566934 4.232618 2.719739 4.827256 2.174400 4.707555 3.438864 1.094510 6.117513 4.369722 3.922525 2.181458 7.027581 5.589218 3.447508 6.818479 4.772310 4.772283 4.347515 0.000000 2.212804 2.706874 4.122170 4.261242 4.807967 2.726534 6.268794 2.180293 7.179648 7.014614 1.091571 3.449891 8.556220 8.414230 2.183257 3.922696 9.106963 3.450071 4.763433 4.763501 6.963166 6.633232 0.000000 4.979482 2.666693 2.411638 4.663359 3.724624 4.085305 4.530207 2.172284 5.932401 4.316186 3.445453 1.091825 6.908564 5.581362 3.916028 2.185093 6.766214 3.449610 5.391423 5.391136 6.414791 3.404610 4.342083 0.000000 7.601503 6.897224 5.868001 5.116463 4.678567 6.623797 3.450568 8.242023 2.173871 3.923533 9.358192 8.623417 1.095431 3.441731 10.650182 10.016424 2.178883 10.957908 4.976028 4.976082 2.494745 5.017944 9.316090 7.955639 0.000000 8.280520 6.392240 4.968182 6.074520 4.683137 7.027279 3.448199 7.215760 3.919642 2.169651 8.620327 6.838833 3.440346 1.095482 9.536622 7.979487 2.181141 9.267646 6.406899 6.406898 5.015686 2.512444 9.086477 5.820674 4.347432 0.000000 4.712957 4.637747 5.872176 6.621418 6.868400 5.115318 8.260129 3.430891 9.352028 8.716879 2.164718 3.920059 10.669159 10.113985 1.095761 3.435323 11.017043 2.179267 7.158017 7.157990 9.281862 8.087350 2.501903 5.011728 11.522683 10.599256 0.000000 6.497830 4.623383 4.836434 6.896231 6.167705 5.960625 7.040797 3.434287 8.441022 6.746042 3.926933 2.166526 9.407614 7.921744 3.435103 1.095800 9.184517 2.180604 7.599534 7.599246 8.886793 5.751265 5.018469 2.510590 10.461745 7.984714 4.345833 0.000000 8.891630 7.537350 6.218644 6.409628 5.406464 7.729052 3.939231 8.662895 3.440428 3.441705 9.974499 8.631501 2.180027 2.184033 11.094490 9.916239 1.095378 11.081847 6.487490 6.487518 4.340512 4.353607 10.200961 7.734385 2.511621 2.514322 12.089541 10.102472 0.000000 6.408680 5.359007 6.156308 7.669016 7.409707 6.358325 8.583547 3.927199 9.882992 8.627719 3.449413 3.445944 11.039980 9.930419 2.182132 2.183152 11.067009 1.095130 8.310182 8.310006 10.087934 7.759237 4.354934 4.356637 12.022642 10.162484 2.516319 2.517280 12.065808 0.000000 C15H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s5;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0245511 0.2063604 0.1719506 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= 45564 LenC2= 7690 LenP2D= 25395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.189023104733 -761.954892015087 0.234131089646 -762.413214462727 -0.458322447640 -762.481125863916 -0.067911401189 -762.502589377272 -0.021463513356 -762.509947716066 -0.007358338794 -762.510400162849 -0.000452446784 -762.510425724445 -0.000025561595 -762.510432142991 -0.000006418547 -762.510473035349 -0.000040892357 -762.510472707541 0.000000327808 -762.510473234208 -0.000000526667 -762.510473290864 -0.000000056656 -762.510473323624 -0.000000032759 -762.510473326255 -0.000000002631 -762.510473326413 -0.000000000158 -762.510473326407 0.000000000006 -762.510473326411 -0.000000000004 -762.510473326 18 7.587245016149e+02 -4.072414189266e+03 1.401911310897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940993. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 9.38D+02 2.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 2.26D+02 3.27D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 8.19D-01 9.92D-02. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 6.59D-04 2.56D-03. 75 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 1.98D-07 4.10D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 1.21D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 1.87D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.345 0.218 190.673 -0.006 0.016 70.835 593.216 -4.031 422.859 -0.017 0.041 108.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.600S 2017-06-13T09:30:59.000+02:00 -18.75983 -14.08372 -14.05149 -10.02155 -9.96730 -9.95547 -9.93795 -9.93694 -9.92510 -9.92261 -9.92231 -9.92089 -9.91937 -9.90694 -9.90564 -9.90434 -9.90341 -9.90201 -0.98778 -0.94454 -0.81879 -0.79016 -0.76164 -0.72178 -0.70424 -0.69005 -0.67568 -0.66647 -0.59517 -0.58945 -0.56063 -0.55014 -0.52767 -0.50813 -0.47621 -0.46686 -0.45244 -0.44179 -0.43181 -0.41838 -0.40916 -0.40080 -0.38905 -0.38836 -0.38298 -0.38019 -0.37311 -0.36790 -0.35366 -0.32637 -0.32610 -0.32070 -0.31916 -0.31587 -0.30346 -0.26996 -0.26652 -0.24276 -0.23461 -0.22563 -0.21848 -0.19163 -0.09939 -0.06079 -0.05174 -0.03619 -0.01938 0.00676 0.06039 0.07233 0.08941 0.09457 0.09566 0.10819 0.11578 0.11952 0.12994 0.13415 0.14114 0.14185 0.14787 0.16030 0.17325 0.17788 0.18030 0.19200 0.19499 0.19555 0.21068 0.21504 0.23054 0.23948 0.24986 0.25636 0.25836 0.26202 0.27048 0.27657 0.28742 0.28910 0.29203 0.30087 0.31102 0.31315 0.32730 0.33272 0.33600 0.34124 0.35039 0.35552 0.36014 0.36574 0.37124 0.37406 0.37467 0.38403 0.38911 0.39346 0.39743 0.39944 0.40409 0.40858 0.41878 0.42562 0.43680 0.44916 0.45892 0.46660 0.46764 0.47528 0.48920 0.49162 0.49583 0.51365 0.53005 0.56895 0.57923 0.58659 0.59768 0.61157 0.62255 0.62273 0.62765 0.65177 0.65422 0.65622 0.66128 0.68844 0.70467 0.71830 0.73837 0.77348 0.78582 0.79504 0.84233 0.88240 0.90591 0.91039 0.93097 0.93132 0.93844 0.95608 0.96633 0.97638 0.98755 0.99710 1.03479 1.04068 1.06397 1.08183 1.12333 1.13921 1.14439 1.16773 1.19132 1.22446 1.27334 1.29976 1.30518 1.37607 1.39357 1.42745 1.47673 1.49305 1.54280 1.69563 22.27931 22.30953 22.45232 22.49555 22.54166 22.55671 22.56031 22.59265 22.63038 22.63446 22.67056 22.68142 22.70558 22.76422 22.77397 31.47918 31.54186 41.54254 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.221165 -0.279929 -0.064363 -0.662495 0.110331 0.164770 0.335769 0.415647 -0.356063 -0.359965 -0.351234 -0.379844 -0.243183 -0.227371 -0.221427 -0.203203 -0.230344 -0.248881 0.283150 0.283153 0.236922 0.265857 0.301122 0.274079 0.230872 0.232311 0.227052 0.225746 0.234195 0.228493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.221165 -0.279929 -0.064363 -0.096192 0.110331 0.164770 0.335769 0.415647 -0.119141 -0.094108 -0.050111 -0.105766 -0.012312 0.004940 0.005625 0.022542 0.003851 -0.020388 0.00000 1.33326082e+00 -4.70846566e-01 -1.14457707e-04 3.26345326e+02 2.18461991e-01 1.90673242e+02 -6.05676443e-03 1.56714977e-02 7.08349307e+01 -8.8572 -3.2888 -0.0009 0.0002 0.0007 5.3617 32.7740 41.9595 72.0762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7498 41.9409 72.0700 73.7481 110.3936 172.5072 185.2451 238.8548 258.0372 303.1002 353.0892 365.5980 401.5072 409.4365 436.5140 443.3325 502.0311 536.5817 584.9510 597.0654 613.7780 614.2915 638.9448 668.8495 696.9273 700.1961 750.8413 770.1410 772.0140 853.2230 856.6047 874.4813 921.6132 932.3822 944.2245 945.4507 984.8617 986.0892 987.7891 988.4618 1000.5053 1004.1954 1011.9391 1028.4005 1035.7037 1054.8304 1086.7050 1100.7928 1118.4446 1133.1375 1172.4849 1174.8246 1188.9515 1191.4949 1220.1700 1302.1137 1320.8640 1326.3398 1377.0621 1384.3259 1386.4327 1407.4644 1437.8200 1448.3531 1485.0098 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