Gaussian 09 GINC-KIMIK2028 CBGUSER 000217947 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,7,9,6,8,10,11,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,12.1,13.1/rA:24O1O1NNNC3CC3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s3s7;s1s5s6;s2s4s5;s4;s5;s7;s7;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21017.inp" -scrdir="/scratch/" chk=000217947.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 12 13 13 13 10 11 8 9 18 8 11 12 10 11 13 7 8 10 9 14 15 16 17 19 20 21 22 23 24 1.2133 1.2173 1.3858 1.5003 1.0002 1.3938 1.4534 1.4804 1.472 1.4033 1.4887 1.5033 1.3926 1.4228 1.5588 1.1052 1.1052 1.1081 1.1081 1.102 1.102 1.1135 1.1027 1.1027 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 8 11 10 10 11 7 7 8 6 6 6 9 9 14 3 3 4 3 3 3 7 7 16 1 1 5 2 2 4 4 4 4 19 19 20 5 5 5 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 18 18 11 12 12 11 13 13 8 10 10 9 14 15 14 15 15 4 6 6 7 16 17 16 17 17 5 6 6 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 109.4502 127.2071 123.3423 119.5093 121.8206 118.6701 125.7936 118.5363 115.6701 109.7902 126.507 123.7028 103.8663 111.2959 111.2883 111.7803 111.7749 106.9258 126.1619 112.0315 121.8066 104.8617 109.8262 109.8054 111.913 111.9172 108.4699 117.007 130.3959 112.597 118.4542 124.9551 116.5907 111.0475 111.0496 109.476 110.2094 107.4606 107.4617 110.6552 110.6462 109.3912 108.5478 108.7921 108.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 8 8 8 18 18 18 11 11 12 12 8 8 12 12 8 8 8 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 4 6 4 6 7 16 17 7 16 17 3 6 3 6 2 5 2 5 19 20 21 19 20 21 1 6 1 6 2 4 2 4 22 23 24 22 23 24 9 14 15 9 14 15 3 4 3 4 1 5 1 5 3 16 17 3 16 17 3 16 17 179.969 -0.0561 0.1983 -179.8268 0.0657 -120.3399 120.4654 179.8471 59.4415 -59.7532 179.978 0.0054 -0.0271 -179.9998 -179.981 0.0002 0.024 -179.9949 61.4717 -61.5334 179.9678 -118.5334 118.4615 -0.0373 -179.9895 0.0244 0.0573 -179.9288 179.9637 -0.0161 -0.0819 179.9383 -120.6647 118.9826 -0.8197 59.3774 -60.9753 179.2224 0.0208 120.4464 -120.3944 -179.9869 -59.5613 59.5978 0.021 179.9972 -179.9715 0.0047 0.0069 179.9907 179.9982 -0.018 -0.0507 118.9604 -119.039 -120.1486 -1.1375 120.8631 120.0353 -120.9536 1.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4790 LenP2D= 16708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.41D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00517 0.00629 0.00929 0.00948 0.01088 0.01111 0.01257 0.01338 0.01432 0.01472 0.01543 0.01921 0.04031 0.04077 0.05570 0.05944 0.07171 0.07248 0.07608 0.07669 0.08133 0.08150 0.08193 0.10582 0.14966 0.16000 0.16000 0.16000 0.16003 0.16018 0.16041 0.19690 0.22243 0.24189 0.25000 0.25000 0.25000 0.25016 0.25610 0.26657 0.28404 0.30390 0.31476 0.32331 0.32595 0.32807 0.32812 0.33112 0.33116 0.33191 0.33383 0.33400 0.33466 0.33470 0.34360 0.35545 0.36475 0.40848 0.43127 0.45664 0.46230 0.46656 0.47923 0.79481 0.97411 RFO step: Lambda=-5.83322337D-06. 1 2 3 0.00107885 0.00000134 0.00000000 0.00000113 0.00000059 0.00000059 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 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 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 2.40217 2.39424 2.60722 2.81760 1.92058 2.61188 2.71315 2.78206 2.78458 2.63698 2.79440 2.87101 2.62647 2.69647 2.97725 2.08708 2.08710 2.08934 2.08928 2.08977 2.08980 2.07963 2.08409 2.08436 2.07913 1.92913 2.19217 2.16188 2.08912 2.12923 2.06483 2.20205 2.05389 2.02725 1.91071 2.25287 2.11961 1.80582 1.95189 1.95178 1.94508 1.94505 1.86607 2.16920 1.95813 2.15585 1.82099 1.92480 1.92481 1.95192 1.95202 1.88919 2.08954 2.22013 1.97352 2.10443 2.15254 2.02622 1.93674 1.93688 1.86793 1.91622 1.90252 1.90239 1.92570 1.92641 1.86382 1.88979 1.93004 1.92844 3.14086 -0.00097 0.00302 -3.13881 0.00136 -2.09736 2.10020 3.13928 1.04056 -1.04507 3.14147 0.00015 -0.00032 3.14155 3.14035 -0.00020 -0.00106 3.14158 1.06739 -1.06821 3.14123 -2.07439 2.07320 -0.00055 -3.14158 0.00040 0.00034 -3.14086 -3.14060 -0.00009 0.00066 3.14118 -2.10641 2.08881 -0.00803 1.03548 -1.05248 3.13386 0.00072 2.09621 -2.09466 -3.14124 -1.04576 1.04656 0.00011 3.14146 -3.14114 0.00020 0.00039 3.14156 3.14158 -0.00044 -0.00121 2.07922 -2.08170 -2.10134 -0.02091 2.10136 2.09876 -2.10400 0.01827 -0.00030 -0.00031 0.00006 -0.00010 -0.00016 0.00039 -0.00031 0.00014 -0.00123 0.00072 0.00007 -0.00025 -0.00001 0.00028 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 0.00003 -0.00004 -0.00005 0.00002 -0.00018 0.00011 0.00006 0.00000 -0.00016 0.00016 -0.00011 0.00014 -0.00003 -0.00001 -0.00008 0.00010 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00021 0.00010 -0.00031 0.00010 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00013 -0.00034 0.00021 -0.00025 0.00014 0.00011 -0.00004 -0.00005 -0.00002 0.00010 0.00001 0.00001 -0.00003 -0.00007 -0.00001 0.00005 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00053 0.00049 0.00006 -0.00028 -0.00017 0.00021 -0.00063 0.00017 -0.00081 -0.00038 0.00006 -0.00023 0.00016 -0.00017 0.00006 -0.00003 -0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00008 0.00001 0.00000 -0.00006 0.00003 -0.00018 0.00015 -0.00016 0.00009 0.00007 -0.00047 0.00050 -0.00003 -0.00012 0.00056 -0.00044 0.00011 -0.00007 -0.00007 -0.00010 -0.00010 0.00021 0.00008 0.00000 -0.00008 -0.00002 0.00025 0.00025 -0.00027 -0.00027 0.00008 -0.00005 -0.00059 0.00064 0.00013 -0.00064 0.00051 -0.00013 -0.00013 -0.00006 -0.00005 0.00019 0.00019 -0.00025 -0.00027 -0.00006 -0.00007 0.00032 0.00033 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00022 -0.00019 0.00002 0.00022 -0.00019 0.00000 -0.00001 -0.00001 -0.00002 -0.00010 0.00004 -0.00009 0.00005 -0.00011 0.00013 0.00001 -0.00012 0.00012 0.00000 -0.00001 0.00005 0.00001 0.00007 0.00008 -0.00006 0.00006 -0.00008 0.00001 0.00043 0.00022 0.00003 0.00045 0.00024 0.00001 -0.00007 0.00010 0.00001 -0.00007 0.00010 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00005 -0.00002 -0.00001 0.00013 -0.00016 0.00005 0.00019 -0.00010 -0.00008 0.00006 -0.00023 -0.00022 -0.00026 0.00011 -0.00030 -0.00024 0.00083 -0.00077 0.00036 -0.00358 0.00179 0.00018 -0.00075 -0.00003 0.00077 0.00011 0.00003 0.00004 0.00001 0.00001 -0.00015 -0.00016 0.00003 -0.00013 -0.00016 0.00007 -0.00075 0.00053 0.00022 0.00019 -0.00075 0.00056 -0.00043 0.00042 0.00002 -0.00005 -0.00038 0.00043 -0.00017 0.00004 0.00006 0.00023 0.00022 -0.00036 0.00069 0.00047 -0.00115 0.00050 -0.00026 -0.00027 0.00006 0.00007 -0.00009 0.00073 -0.00135 0.00062 -0.00104 0.00070 0.00035 -0.00017 -0.00025 -0.00042 0.00096 -0.00006 -0.00011 -0.00015 -0.00036 -0.00018 0.00030 0.00000 0.00037 0.00005 -0.00007 0.00002 -0.00011 0.00017 -0.00005 0.00040 0.00021 -0.00002 0.00044 0.00010 0.00024 0.00024 0.00038 0.00300 -0.00109 0.00287 -0.00123 0.00044 -0.00050 0.00002 0.00058 -0.00036 0.00016 -0.00002 -0.00159 -0.00016 -0.00174 -0.00237 0.00185 -0.00222 0.00199 0.00157 0.00152 0.00138 0.00144 0.00139 0.00125 0.00017 0.00037 -0.00002 -0.00004 0.00015 -0.00024 -0.00007 -0.00019 0.00012 0.00000 -0.00090 0.00082 -0.00113 0.00058 -0.00020 -0.00018 -0.00021 -0.00027 -0.00025 -0.00028 -0.00012 -0.00010 -0.00013 0.00031 0.00022 0.00018 -0.00059 -0.00041 0.00103 -0.00140 0.00052 -0.00439 0.00140 0.00025 -0.00097 0.00013 0.00059 0.00016 0.00000 0.00001 0.00004 0.00004 -0.00020 -0.00021 0.00011 -0.00012 -0.00016 0.00001 -0.00072 0.00035 0.00037 0.00003 -0.00066 0.00063 -0.00090 0.00091 -0.00001 -0.00016 0.00018 -0.00001 -0.00006 -0.00002 -0.00001 0.00013 0.00012 -0.00015 0.00077 0.00046 -0.00123 0.00047 -0.00001 -0.00002 -0.00021 -0.00020 -0.00002 0.00068 -0.00194 0.00126 -0.00092 0.00006 0.00085 -0.00030 -0.00038 -0.00048 0.00091 0.00013 0.00008 -0.00040 -0.00062 -0.00023 0.00022 0.00032 0.00070 0.00004 -0.00008 0.00000 -0.00011 0.00019 0.00017 0.00021 0.00022 0.00020 0.00025 0.00010 0.00022 0.00023 0.00036 0.00290 -0.00105 0.00278 -0.00118 0.00033 -0.00037 0.00003 0.00046 -0.00024 0.00016 -0.00002 -0.00154 -0.00015 -0.00167 -0.00229 0.00179 -0.00216 0.00192 0.00158 0.00195 0.00160 0.00147 0.00184 0.00149 0.00018 0.00029 0.00008 -0.00003 0.00008 -0.00014 -0.00007 -0.00019 0.00012 0.00001 -0.00085 0.00080 -0.00109 0.00056 -0.00021 -0.00005 -0.00037 -0.00022 -0.00006 -0.00038 -0.00020 -0.00004 -0.00036 2.40249 2.39446 2.60740 2.81701 1.92017 2.61292 2.71174 2.78258 2.78019 2.63839 2.79465 2.87003 2.62660 2.69706 2.97742 2.08708 2.08711 2.08939 2.08933 2.08958 2.08959 2.07974 2.08397 2.08420 2.07914 1.92841 2.19252 2.16225 2.08915 2.12857 2.06546 2.20115 2.05480 2.02724 1.91055 2.25305 2.11959 1.80576 1.95187 1.95176 1.94521 1.94517 1.86592 2.16997 1.95860 2.15462 1.82146 1.92479 1.92479 1.95171 1.95181 1.88917 2.09021 2.21819 1.97479 2.10351 2.15260 2.02707 1.93645 1.93651 1.86745 1.91713 1.90266 1.90247 1.92531 1.92578 1.86359 1.89002 1.93036 1.92914 3.14090 -0.00105 0.00302 -3.13893 0.00155 -2.09719 2.10041 3.13950 1.04076 -1.04482 3.14156 0.00037 -0.00009 -3.14128 -3.13993 -0.00125 0.00172 3.14040 1.06771 -1.06858 3.14125 -2.07394 2.07295 -0.00040 3.14158 -0.00114 0.00019 3.14066 3.14030 0.00170 -0.00150 -3.14009 -2.10483 2.09076 -0.00643 1.03695 -1.05065 3.13535 0.00090 2.09650 -2.09458 -3.14127 -1.04568 1.04643 0.00004 3.14127 -3.14103 0.00021 -0.00046 -3.14083 3.14049 0.00012 -0.00143 2.07917 -2.08207 -2.10156 -0.02097 2.10098 2.09856 -2.10403 0.01792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001231 0.000159 0.003733 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.645754e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 12 13 13 13 10 11 8 9 18 8 11 12 10 11 13 7 8 10 9 14 15 16 17 19 20 21 22 23 24 1.2712 1.267 1.3797 1.491 1.0163 1.3821 1.4357 1.4722 1.4735 1.3954 1.4787 1.5193 1.3899 1.4269 1.5755 1.1044 1.1044 1.1056 1.1056 1.1059 1.1059 1.1005 1.1029 1.103 1.1002 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 9 8 8 11 10 10 11 7 7 8 6 6 6 9 9 14 3 3 4 3 3 3 7 7 16 1 1 5 2 2 4 4 4 4 19 19 20 5 5 5 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 18 18 11 12 12 11 13 13 8 10 10 9 14 15 14 15 15 4 6 6 7 16 17 16 17 17 5 6 6 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 110.5309 125.6021 123.8666 119.698 121.9962 118.3059 126.1681 117.6791 116.1528 109.4756 129.0799 121.4445 103.4658 111.8353 111.8285 111.4449 111.443 106.918 124.2861 112.1928 123.5212 104.3348 110.2831 110.2833 111.837 111.8422 108.2427 119.7216 127.204 113.0744 120.5748 123.3313 116.0939 110.9672 110.9753 107.0248 109.7912 109.0065 108.9987 110.3348 110.3749 106.7893 108.2772 110.5834 110.4915 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 18 18 8 8 8 18 18 18 11 11 12 12 8 8 12 12 8 8 8 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 4 6 4 6 7 16 17 7 16 17 3 6 3 6 2 5 2 5 19 20 21 19 20 21 1 6 1 6 2 4 2 4 22 23 24 22 23 24 9 14 15 9 14 15 3 4 3 4 1 5 1 5 3 16 17 3 16 17 3 16 179.9583 -0.0559 0.1733 -179.8409 0.0781 -120.1699 120.3324 179.8676 59.6195 -59.8781 179.9927 0.0084 -0.0182 -180.0025 -180.0713 -0.0112 -0.0608 179.9993 61.1568 -61.2038 179.979 -118.8539 118.7855 -0.0318 180.0006 0.0229 0.0196 180.0419 180.0568 -0.0052 0.0381 -180.0239 -120.6882 119.6801 -0.4599 59.3288 -60.3028 179.5571 0.0414 120.1037 -120.0151 -179.9798 -59.9175 59.9637 0.0063 179.9923 -179.9743 0.0117 0.0225 -180.0019 179.999 -0.0253 -0.0695 119.1304 -119.2724 -120.398 -1.198 120.3991 120.2499 -120.5502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:12,13,7,9,6,8,10,11,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,12.1,13.1/rA:24O1O1NNNC3CC3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s3s7;s1s5s6;s2s4s5;s4;s5;s7;s7;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619243 0.000000 4.698441 4.770076 0.000000 4.124153 2.297918 2.478469 0.000000 2.293662 2.325663 4.146328 2.430573 0.000000 2.394574 4.061270 2.303882 2.434781 2.408463 0.000000 3.116480 5.543741 2.424955 3.702002 3.860293 1.503348 0.000000 3.637116 3.551297 1.385844 1.393806 2.768434 1.392621 2.370049 0.000000 4.553074 5.905798 1.500337 3.712715 4.748169 2.411013 1.558757 2.357179 0.000000 1.213296 3.684461 3.659681 2.916729 1.471999 1.422812 2.613331 2.482484 3.804765 0.000000 3.607181 1.217345 3.775224 1.453436 1.403310 2.844868 4.332099 2.459849 4.781194 2.559756 0.000000 5.603867 2.753177 2.995311 1.480356 3.783613 3.797182 4.868601 2.511967 4.465635 4.397085 2.523581 0.000000 2.743530 2.767130 5.634947 3.776349 1.488706 3.784732 5.142594 4.256668 6.177788 2.544942 2.448568 4.972029 0.000000 3.189546 6.097757 3.192321 4.390505 4.281632 2.165271 1.105203 3.129138 2.220279 2.957050 4.896597 5.579531 5.434544 0.000000 3.189916 6.097425 3.191491 4.390108 4.281711 2.165191 1.105225 3.128741 2.220228 2.957159 4.896406 5.579014 5.435228 1.776016 0.000000 5.193773 6.583576 2.146276 4.391702 5.468831 3.175046 2.224112 3.103987 1.108054 4.513869 5.486181 5.024315 6.878578 2.382452 2.978392 0.000000 5.194400 6.584431 2.146011 4.392460 5.469783 3.175652 2.224165 3.104606 1.108054 4.514569 5.487103 5.024975 6.879972 2.977997 2.382426 1.798196 0.000000 5.655597 5.089924 1.000238 2.832261 4.875069 3.267037 3.389396 2.144171 2.213859 4.571988 4.259794 2.827160 6.352609 4.110897 4.111062 2.604652 2.605901 0.000000 6.098413 3.500229 3.016939 2.139513 4.423446 4.162395 5.061993 2.848562 4.470745 4.901915 3.249525 1.101966 5.640739 5.912258 5.633722 5.121440 4.794268 2.665619 0.000000 6.098464 3.499718 3.018078 2.139530 4.423106 4.162704 5.062550 2.848993 4.471349 4.901982 3.249093 1.101953 5.639746 5.634844 5.912389 4.794138 5.122561 2.665431 1.807652 0.000000 6.041986 2.263205 4.081057 2.128512 3.955163 4.563257 5.784111 3.417801 5.526826 4.882564 2.558874 1.113516 4.878230 6.463143 6.462499 6.095024 6.095599 3.938209 1.786226 1.786228 0.000000 3.510887 2.755414 6.116653 4.109364 2.142533 4.422155 5.799621 4.749742 6.755614 3.280106 2.740991 5.148444 1.102741 6.236353 5.978908 7.556795 7.344015 6.766210 5.688112 5.962398 4.912427 0.000000 3.494149 2.777205 6.115212 4.116408 2.142390 4.414527 5.788545 4.749033 6.748396 3.269601 2.752332 5.160323 1.102701 5.962584 6.226286 7.332951 7.552477 6.766874 5.976286 5.695557 4.929669 1.790417 0.000000 2.251286 3.853501 6.084234 4.559980 2.130622 3.976296 5.134274 4.760165 6.375383 2.571842 3.377857 5.873616 1.108103 5.294788 5.290872 7.054254 7.051958 6.903114 6.502309 6.505435 5.893001 1.797553 1.797182 0.000000 1.1307746 0.8037261 0.4755322 -10.03104 -10.00042 -9.98926 -9.95505 -9.94648 -9.91234 -9.91107 -9.89516 -0.99357 -0.96108 -0.91597 -0.86290 -0.83906 -0.73375 -0.69347 -0.65972 -0.63760 -0.58480 -0.57203 -0.56056 -0.53265 -0.47340 -0.45033 -0.44988 -0.42844 -0.41701 -0.40302 -0.39908 -0.38517 -0.36210 -0.35652 -0.35288 -0.35215 -0.34536 -0.33907 -0.33430 -0.32078 -0.31753 -0.23769 -0.23359 -0.21656 -0.20015 -0.16993 -0.03578 -0.01110 0.03405 0.05397 0.07774 0.07935 0.09408 0.09601 0.10241 0.10533 0.11472 0.13696 0.15074 0.15078 0.16134 0.16516 0.18540 0.18908 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85928 0.96726 0.83452 1.29709 1.07096 1.05670 0.43774 0.20538 0.38056 1.13241 0.85928 0.96791 0.83586 1.13604 1.21707 1.06924 0.27766 0.35639 0.39142 1.15907 0.83127 0.81461 0.71681 0.92868 0.97534 1.22190 0.12418 0.17254 0.50061 1.15916 0.83109 0.81900 0.71774 0.95142 0.95271 1.18487 0.07201 0.08739 0.43318 1.15928 0.83096 0.82725 0.72487 0.96637 0.94489 1.15024 0.13250 0.06127 0.44627 1.17411 0.81412 0.73336 0.40339 0.89204 0.86921 0.92162 -0.03311 -0.08336 0.28440 1.17423 0.81423 0.72448 0.64724 0.84849 0.89083 0.94651 0.08667 0.12048 0.24861 1.17440 0.81402 0.77342 0.21994 0.81628 0.93625 0.80358 -0.05267 0.01603 0.18218 1.17437 0.81424 0.73451 0.63484 0.87066 0.78274 0.95767 0.10866 0.07247 0.22060 1.17445 0.81391 0.78808 0.19734 0.87830 0.87246 0.78067 0.08296 0.09178 0.16163 1.17440 0.81440 0.78921 0.13655 0.85034 0.86990 0.80337 0.06041 0.11194 0.15614 1.17423 0.81440 0.73074 0.71835 0.99166 0.74870 0.95328 0.24939 0.08000 0.19329 1.17424 0.81439 0.73318 0.70126 0.78599 0.94307 0.95787 0.09358 0.18949 0.21754 0.51250 0.24192 0.51249 0.24193 0.51517 0.25253 0.51517 0.25247 0.50022 0.18575 0.51159 0.25424 0.51161 0.25429 0.49533 0.21125 0.50975 0.24866 0.50990 0.24885 0.50014 0.22697 -4.9548 -4.2512 0.0115 6.5286 -69.1412 -79.0565 -75.9984 8.5691 -0.0179 -0.0070 5.5909 -4.3245 -1.2664 8.5691 -0.0179 -0.0070 -39.3824 -62.6009 0.2262 -17.3635 22.1270 0.0790 2.6882 2.1341 0.1156 0.0298 -1620.8852 -1221.8261 -99.5635 78.8417 0.0452 0.4044 0.2799 0.3887 0.3737 -461.5138 -287.1275 -211.0771 0.0329 -0.0113 -9.2549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,7,9,6,8,10,11,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,12.1,13.1/rA:24O1O1NNNC3CC3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s3s7;s1s5s6;s2s4s5;s4;s5;s7;s7;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719956 0.000000 4.716412 4.786437 0.000000 4.166747 2.348856 2.441783 0.000000 2.375821 2.344223 4.109929 2.402288 0.000000 2.417741 4.129234 2.298671 2.442088 2.419817 0.000000 3.157700 5.621910 2.422497 3.708661 3.898819 1.519271 0.000000 3.655418 3.591044 1.379684 1.382148 2.734766 1.389868 2.376541 0.000000 4.602766 5.950714 1.491007 3.692114 4.758817 2.430050 1.575495 2.359989 0.000000 1.271175 3.717923 3.643528 2.898264 1.473535 1.426911 2.660361 2.457028 3.837813 0.000000 3.680213 1.266976 3.733486 1.435736 1.395430 2.862366 4.358889 2.436786 4.773293 2.558418 0.000000 5.638740 2.785865 2.941430 1.472202 3.748140 3.791885 4.852570 2.496807 4.412045 4.370457 2.496648 0.000000 2.798226 2.756519 5.588539 3.744703 1.478734 3.777953 5.169294 4.213341 6.180085 2.526321 2.439856 4.936484 0.000000 3.243781 6.189186 3.187720 4.404231 4.341723 2.185441 1.104437 3.137547 2.230314 3.024253 4.938810 5.568080 5.487233 0.000000 3.244419 6.189194 3.186670 4.403579 4.341749 2.185363 1.104446 3.136914 2.230297 3.024412 4.938491 5.567236 5.487676 1.774686 0.000000 5.243419 6.623866 2.142070 4.368638 5.479356 3.192298 2.236176 3.106872 1.105632 4.548453 5.475344 4.965332 6.882058 2.390641 2.982810 0.000000 5.244529 6.625853 2.142050 4.369903 5.480916 3.193349 2.236218 3.107907 1.105602 4.549664 5.476911 4.966419 6.883900 2.982051 2.390669 1.791675 0.000000 5.680202 5.064026 1.016328 2.767996 4.819266 3.270705 3.407119 2.137534 2.223718 4.553525 4.185894 2.724551 6.285509 4.126147 4.125980 2.619007 2.620297 0.000000 6.128766 3.537321 2.958625 2.134350 4.391481 4.152232 5.033914 2.834406 4.402085 4.875496 3.227996 1.105861 5.608857 5.886982 5.606749 5.047693 4.716636 2.555967 0.000000 6.128937 3.536066 2.959563 2.134461 4.391310 4.152566 5.034497 2.834844 4.402468 4.875689 3.227670 1.105875 5.608307 5.608330 5.886832 4.715813 5.048780 2.555502 1.809434 0.000000 6.038839 2.234871 4.006413 2.080185 3.872816 4.522187 5.741313 3.366401 5.453738 4.811829 2.484249 1.100492 4.799306 6.426930 6.426034 6.018527 6.019659 3.823886 1.796301 1.796226 0.000000 3.561832 2.730319 6.066277 4.077433 2.129877 4.415392 5.823143 4.706112 6.752059 3.260994 2.729938 5.112818 1.102852 6.284518 6.028567 7.553612 7.341580 6.690640 5.655602 5.932640 4.835763 0.000000 3.551839 2.743400 6.066372 4.082586 2.130489 4.411409 5.817175 4.706527 6.748483 3.255231 2.737582 5.120894 1.102996 6.019487 6.279146 7.334570 7.552703 6.691949 5.941860 5.660999 4.847024 1.787700 0.000000 2.230546 3.829988 5.988624 4.484669 2.082560 3.905745 5.104513 4.663207 6.329587 2.493763 3.336599 5.799300 1.100230 5.294232 5.292171 7.011337 7.010982 6.796394 6.429650 6.431550 5.784072 1.811069 1.810181 0.000000 1.1263569 0.8004544 0.4735917 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4792 LenP2D= 16707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.40D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.067211524178 -625.115784131058 -0.048572606880 -625.250675939045 -0.134891807987 -624.577605973960 0.673069965085 -625.342273488124 -0.764667514165 -625.381609865003 -0.039336376879 -625.391803000712 -0.010193135710 -625.392011492139 -0.000208491427 -625.392058660008 -0.000047167869 -625.392064674723 -0.000006014715 -625.392187135182 -0.000122460460 -625.392186742294 0.000000392888 -625.392187599222 -0.000000856928 -625.392187772925 -0.000000173703 -625.392187811068 -0.000000038143 -625.392187813309 -0.000000002241 -625.392187813412 -0.000000000103 -625.392187813464 -0.000000000052 -625.392187813472 -0.000000000008 -625.392187813 19 6.228084380985e+02 -3.111056138855e+03 1.037531943921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94937326e+00 -1.67255028e+00 4.54066824e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001571960 0.082641151 -0.000074563 0.059778953 -0.032472485 0.000020305 0.006988155 0.020019280 -0.000020042 -0.008784680 0.002972726 0.000005918 0.006339810 -0.010267079 -0.000056922 -0.003020796 -0.003495867 0.000005208 -0.003377604 0.007076560 -0.000028644 0.009640067 0.000003446 -0.000012583 -0.004769445 -0.007932388 -0.000029399 0.006743571 -0.072951698 0.000083092 -0.054175990 0.027488105 -0.000033116 0.008501139 -0.000020681 -0.000027129 -0.001432164 0.003444011 -0.000165756 -0.001383419 0.000215232 -0.000452273 -0.001384208 0.000213899 0.000460513 0.000289264 -0.000103273 -0.001612976 0.000283674 -0.000078062 0.001633280 -0.002098909 -0.014404838 0.000044545 -0.002602721 -0.000005959 -0.001669858 -0.002601428 -0.000014314 0.001686409 -0.006107696 0.007819848 0.000004814 -0.000294360 -0.001989791 -0.000026115 -0.000142177 -0.001916580 0.000157229 -0.004817076 -0.006241241 0.000108063 0.082641151 0.017462745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.402506182348 -625.402508639118 -0.000002456770 -625.402473431926 0.000035207192 -625.402572092488 -0.000098660562 -625.402573435751 -0.000001343263 -625.402573540677 -0.000000104926 -625.402573575532 -0.000000034855 -625.402573577532 -0.000000002000 -625.402573577703 -0.000000000171 -625.402573577728 -0.000000000025 -625.402573577740 -0.000000000012 -625.402573578 11 6.225223726182e+02 -3.106563228585e+03 1.035373676293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.740194 -18.721196 -14.070181 -14.045855 -14.043252 -10.035031 -10.003477 -9.993497 -9.958296 -9.949316 -9.916918 -9.911376 -9.902993 -0.978100 -0.929745 -0.920688 -0.867581 -0.844126 -0.735917 -0.698538 -0.668534 -0.641277 -0.591683 -0.573995 -0.566756 -0.536352 -0.475482 -0.454488 -0.451330 -0.431318 -0.423974 -0.404327 -0.400758 -0.388376 -0.363449 -0.355079 -0.353618 -0.350577 -0.349587 -0.337773 -0.329711 -0.323214 -0.313446 -0.236682 -0.231225 -0.217671 -0.196180 -0.174300 -0.041745 -0.023073 0.028668 0.053679 0.070153 0.077473 0.088021 0.094964 0.100987 0.105332 0.110130 0.132563 0.148609 0.152358 0.156009 0.159229 0.181070 0.187466 0.193605 0.197439 0.209455 0.213505 0.220590 0.235213 0.238545 0.249691 0.251425 0.254550 0.256548 0.282673 0.291696 0.308269 0.320607 0.322651 0.333195 0.342905 0.343064 0.362179 0.372833 0.385855 0.390237 0.399812 0.420064 0.429768 0.439313 0.466941 0.486994 0.506331 0.511274 0.522594 0.543397 0.551193 0.558572 0.606387 0.637611 0.651745 0.682420 0.697367 0.730937 0.789257 0.792443 0.813356 0.832293 0.836399 0.859753 0.882708 0.894090 0.915882 0.937560 0.950348 0.961697 0.966542 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1.29706 1.02385 1.05701 0.45433 0.22581 0.39867 1.13251 0.85920 0.97106 0.86039 1.09933 1.21177 1.07201 0.28905 0.37816 0.40822 1.15907 0.83127 0.81428 0.72153 0.93232 0.97257 1.21954 0.11903 0.18189 0.49792 1.15912 0.83111 0.81970 0.70280 0.95923 0.96391 1.18224 0.06365 0.07877 0.42629 1.15926 0.83099 0.82694 0.71785 0.97240 0.94963 1.14466 0.13019 0.05548 0.43905 1.17414 0.81412 0.73461 0.40764 0.89139 0.86701 0.91192 -0.04947 -0.08298 0.27502 1.17426 0.81423 0.72480 0.65476 0.83872 0.88539 0.94872 0.09191 0.12085 0.24336 1.17438 0.81401 0.77488 0.20652 0.81942 0.94092 0.80735 -0.04819 0.00824 0.18360 1.17437 0.81425 0.73426 0.63683 0.86658 0.78640 0.95952 0.10601 0.07468 0.22089 1.17452 0.81394 0.78453 0.24661 0.86694 0.85647 0.77100 0.09532 0.07643 0.17640 1.17444 0.81441 0.78832 0.14436 0.84541 0.85980 0.80011 0.05641 0.11969 0.16452 1.17422 0.81438 0.73184 0.72014 1.00016 0.74721 0.95179 0.24509 0.07550 0.19201 1.17423 0.81436 0.73501 0.70041 0.78701 0.94618 0.95961 0.08741 0.18131 0.21800 0.51225 0.23986 0.51226 0.23984 0.51594 0.24968 0.51594 0.24963 0.49311 0.18660 0.50999 0.25673 0.50999 0.25680 0.49933 0.20380 0.50920 0.24831 0.50923 0.24850 0.50270 0.22461 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 O O N N N C C C C C C C C H H H H H H H H H H H -0.280477 -0.281712 -0.449421 -0.186826 -0.226447 0.056609 -0.496997 0.318868 -0.373792 0.137825 0.232524 -0.652334 -0.603523 0.247892 0.247901 0.234379 0.234427 0.320294 0.233281 0.233209 0.296870 0.242483 0.242270 0.272698 0.00000 -2.11419356e+00 -1.78250666e+00 3.19828081e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3737 -4.5307 0.0081 7.0288 -69.7812 -80.8177 -76.1313 8.6865 -0.0240 0.0035 5.7955 -5.2410 -0.5546 8.6865 -0.0240 0.0035 -45.4649 -66.7643 0.1873 -21.0677 23.2527 0.0493 1.5850 1.3570 0.1234 0.0550 -1632.6929 -1245.0259 -99.7010 81.0149 -0.0558 3.2226 0.4960 0.2051 0.4746 -468.9066 -288.0487 -212.1565 0.1434 -0.0363 -7.7000 0 -625.4025736 7.185E-9 3.456E-4 4.3088397,-3.8965384,-0.4123013,6.45822,-0.0178598,0.0025977 C01 [X(C8H11N3O2)] -2.1141936 -1.7825067 0.0031983 @ -0.000227715 -0.000274084 -0.000016595 -0.000349204 0.000036043 -0.000061028 -0.000218860 -0.000268540 0.000003459 0.000954200 0.000097866 -0.000031900 -0.000992830 0.001550277 -0.000037313 -0.000361222 0.000030964 -0.000015850 0.000203441 -0.000087602 0.000000079 -0.000642332 0.000095265 -0.000006298 0.000214762 0.000000725 -0.000001245 0.001469409 -0.000514262 0.000035895 -0.000026900 -0.000727029 0.000150899 -0.000320682 -0.000271250 -0.000005656 0.000217974 -0.000017760 0.000024243 0.000005154 0.000033450 -0.000011420 0.000003676 0.000033210 0.000007974 -0.000000866 -0.000011432 0.000011398 -0.000002129 -0.000012889 -0.000009689 0.000012753 0.000162948 -0.000002875 0.000077931 0.000064668 -0.000000519 0.000080845 0.000069611 0.000000913 0.000036028 0.000003129 0.000003622 -0.000049771 0.000014611 0.000009361 -0.000062169 -0.000028234 -0.000030432 -0.000021494 0.000020316 -0.000017022 170.10449999999997 AuxInfo=1/0/N:12,13,7,9,6,8,10,11,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,12.1,13.1/rA:24O1O1NNNC3CC3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s3s7;s1s5s6;s2s4s5;s4;s5;s7;s7;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000217947 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,7,9,6,8,10,11,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,12.1,13.1/rA:24O1O1NNNC3CC3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s3s7;s1s5s6;s2s4s5;s4;s5;s7;s7;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19442.inp" -scrdir="/scratch/" chk=000217947-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001516 0.000349 0.015211 0.003801 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.916986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.2645934290 152 356 152 48 48 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 24 24 24 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 0 170.10449999999997 AuxInfo=1/0/N:12,13,7,9,6,8,10,11,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,12.1,13.1/rA:24O1O1NNNC3CC3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s3s7;s1s5s6;s2s4s5;s4;s5;s7;s7;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719956 0.000000 4.716412 4.786438 0.000000 4.166747 2.348856 2.441783 0.000000 2.375821 2.344224 4.109929 2.402287 0.000000 2.417741 4.129234 2.298671 2.442088 2.419816 0.000000 3.157700 5.621911 2.422497 3.708662 3.898819 1.519272 0.000000 3.655417 3.591044 1.379684 1.382148 2.734766 1.389867 2.376542 0.000000 4.602765 5.950714 1.491007 3.692114 4.758817 2.430050 1.575495 2.359989 0.000000 1.271175 3.717923 3.643528 2.898263 1.473535 1.426911 2.660361 2.457028 3.837812 0.000000 3.680213 1.266976 3.733486 1.435735 1.395430 2.862365 4.358889 2.436785 4.773293 2.558418 0.000000 5.638740 2.785865 2.941431 1.472203 3.748140 3.791885 4.852571 2.496808 4.412045 4.370458 2.496648 0.000000 2.798226 2.756519 5.588539 3.744702 1.478734 3.777953 5.169294 4.213341 6.180085 2.526322 2.439856 4.936484 0.000000 3.243781 6.189186 3.187720 4.404230 4.341722 2.185441 1.104437 3.137547 2.230314 3.024252 4.938809 5.568080 5.487233 0.000000 3.244419 6.189194 3.186669 4.403579 4.341748 2.185363 1.104446 3.136913 2.230296 3.024412 4.938490 5.567236 5.487676 1.774686 0.000000 5.243418 6.623867 2.142070 4.368638 5.479356 3.192298 2.236176 3.106872 1.105633 4.548452 5.475344 4.965333 6.882057 2.390642 2.982810 0.000000 5.244529 6.625853 2.142050 4.369903 5.480916 3.193349 2.236219 3.107907 1.105602 4.549663 5.476910 4.966419 6.883899 2.982051 2.390669 1.791675 0.000000 5.680202 5.064026 1.016328 2.767997 4.819266 3.270705 3.407119 2.137535 2.223718 4.553525 4.185894 2.724552 6.285510 4.126147 4.125980 2.619008 2.620297 0.000000 6.128766 3.537321 2.958625 2.134350 4.391481 4.152232 5.033914 2.834406 4.402085 4.875496 3.227996 1.105861 5.608857 5.886982 5.606749 5.047693 4.716636 2.555967 0.000000 6.128937 3.536066 2.959563 2.134462 4.391310 4.152566 5.034497 2.834844 4.402468 4.875689 3.227670 1.105876 5.608307 5.608330 5.886832 4.715813 5.048780 2.555502 1.809434 0.000000 6.038839 2.234871 4.006414 2.080185 3.872817 4.522187 5.741314 3.366401 5.453739 4.811829 2.484249 1.100491 4.799306 6.426930 6.426034 6.018528 6.019659 3.823886 1.796301 1.796226 0.000000 3.561833 2.730319 6.066278 4.077432 2.129877 4.415392 5.823143 4.706112 6.752059 3.260994 2.729938 5.112818 1.102853 6.284518 6.028567 7.553612 7.341580 6.690640 5.655602 5.932640 4.835763 0.000000 3.551839 2.743400 6.066372 4.082585 2.130489 4.411409 5.817175 4.706526 6.748483 3.255232 2.737582 5.120894 1.102996 6.019487 6.279146 7.334570 7.552703 6.691949 5.941860 5.660998 4.847024 1.787700 0.000000 2.230546 3.829988 5.988623 4.484668 2.082560 3.905745 5.104512 4.663206 6.329586 2.493763 3.336599 5.799300 1.100230 5.294231 5.292170 7.011337 7.010981 6.796394 6.429650 6.431550 5.784072 1.811070 1.810181 0.000000 C8H11N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:12,13,7,9,6,8,10,11,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,12.1,13.1/rA:24O1O1NNNC3CC3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s3s4s6;s3s7;s1s5s6;s2s4s5;s4;s5;s7;s7;s9;s9;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1263569 0.8004544 0.4735916 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= 5050 NPrTT= 25957 LenC2= 4792 LenP2D= 16707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.40D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.068144646190 -625.096052565013 -0.027907918823 -625.250125685670 -0.154073120656 -624.416739137776 0.833386547894 -625.341448955698 -0.924709817922 -625.381839216810 -0.040390261112 -625.401370055583 -0.019530838772 -625.402198399965 -0.000828344382 -625.402353070118 -0.000154670154 -625.402359620897 -0.000006550779 -625.402560500552 -0.000200879655 -625.402559235460 0.000001265092 -625.402561139170 -0.000001903711 -625.402561124653 0.000000014518 -625.402561204980 -0.000000080327 -625.402561209006 -0.000000004026 -625.402561209192 -0.000000000187 -625.402561209332 -0.000000000140 -625.402561209330 0.000000000002 -625.402561209 19 6.225224044942e+02 -3.106563229937e+03 1.035373670805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 3.25D+02 1.22D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.73D+02 2.19D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 5.77D-01 6.69D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 2.38D-04 2.36D-03. 50 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.72D-08 1.78D-05. 8 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 4.79D-12 4.38D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 9.72D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.285 3.515 133.356 -0.025 -0.008 63.348 244.994 16.255 296.616 -0.060 -0.012 100.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.600S 2017-11-29T22:46:25.000+01:00 -18.74020 -18.72120 -14.07018 -14.04585 -14.04325 -10.03503 -10.00347 -9.99350 -9.95829 -9.94932 -9.91691 -9.91138 -9.90299 -0.97810 -0.92975 -0.92069 -0.86758 -0.84413 -0.73592 -0.69853 -0.66854 -0.64128 -0.59168 -0.57400 -0.56675 -0.53635 -0.47548 -0.45449 -0.45133 -0.43132 -0.42397 -0.40433 -0.40076 -0.38838 -0.36345 -0.35508 -0.35362 -0.35058 -0.34959 -0.33777 -0.32971 -0.32321 -0.31345 -0.23668 -0.23123 -0.21767 -0.19618 -0.17430 -0.04174 -0.02308 0.02867 0.05369 0.07015 0.07747 0.08802 0.09496 0.10099 0.10533 0.11013 0.13256 0.14861 0.15235 0.15601 0.15922 0.18107 0.18743 0.19360 0.19743 0.20946 0.21351 0.22059 0.23520 0.23854 0.24970 0.25142 0.25456 0.25652 0.28267 0.29169 0.30829 0.32061 0.32266 0.33322 0.34291 0.34307 0.36217 0.37283 0.38585 0.39026 0.39981 0.42008 0.42979 0.43931 0.46696 0.48700 0.50633 0.51128 0.52258 0.54340 0.55120 0.55857 0.60639 0.63761 0.65174 0.68243 0.69736 0.73093 0.78925 0.79244 0.81337 0.83230 0.83639 0.85975 0.88270 0.89408 0.91588 0.93755 0.95036 0.96169 0.96653 1.03087 1.03388 1.05060 1.05334 1.07967 1.08998 1.09038 1.14269 1.15282 1.16661 1.18546 1.24084 1.27517 1.36685 1.43230 1.45207 1.49909 1.67966 1.73030 22.30478 22.41420 22.52587 22.54017 22.56894 22.59086 22.63690 22.74450 31.46512 31.49369 31.52099 41.55388 41.58386 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 O O N N N C C C C C C C C H H H H H H H H H H H -0.280444 -0.281722 -0.449361 -0.186954 -0.226493 0.056620 -0.496946 0.318877 -0.373868 0.137710 0.232722 -0.652367 -0.603592 0.247892 0.247901 0.234384 0.234433 0.320304 0.233289 0.233216 0.296889 0.242503 0.242289 0.272718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.280444 -0.281722 -0.129057 -0.186954 -0.226493 0.056620 -0.001153 0.318877 0.094950 0.137710 0.232722 0.111026 0.153918 0.00000 2.21786651e+00 1.65168668e+00 1.31866817e-03 1.42284733e+02 3.51523081e+00 1.33356233e+02 -2.51184238e-02 -8.06581590e-03 6.33483382e+01 -50.0861 -11.6403 -0.0005 -0.0002 0.0001 1.6003 11.5022 90.6142 112.9057 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 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 -49.7216 90.6047 112.9029 128.8185 145.2672 159.3944 165.6943 236.1332 258.5355 278.7676 305.6850 325.3866 355.2926 390.5516 427.5601 477.0923 516.6505 640.9749 641.0954 695.3068 725.3336 726.2286 763.6118 830.0824 875.3651 926.3110 957.0301 1025.5876 1030.0167 1054.1725 1059.0888 1125.8902 1129.3898 1174.7638 1196.2151 1216.7035 1226.4162 1229.7703 1260.9443 1294.6958 1307.1717 1347.9197 1375.3088 1418.1687 1429.2757 1474.8207 1476.9642 1477.8119 1481.2892 1495.6168 1496.4266 1555.2395 1591.6904 1638.4636 1660.0957 2977.3433 2990.8535 3004.2692 3008.6864 3034.8310 3060.3064 3061.6696 3094.4684 3116.8552 3130.6761 3623.1430 1.8141 4.0325 4.3355 1.1209 3.3419 1.2235 3.2098 1.3901 3.7953 4.7488 2.8320 2.4687 4.2128 8.4816 6.7355 8.1558 5.9303 7.4635 6.1318 8.9402 5.6600 8.3302 5.6956 1.2203 4.6146 3.1203 3.2699 3.6359 3.4028 1.5895 2.9958 1.2920 1.3038 1.1668 2.3545 1.0779 2.1806 2.4880 2.8261 1.6885 2.7220 2.5753 2.5008 1.2677 1.2736 1.1219 1.0541 1.0515 1.0822 1.0442 1.1293 4.7158 6.5564 8.9813 10.3233 1.0354 1.0578 1.0330 1.0604 1.1078 1.1032 1.1056 1.1021 1.0971 1.1018 1.0796 0.0026 0.0195 0.0326 0.0110 0.0416 0.0183 0.0519 0.0457 0.1495 0.2174 0.1559 0.1540 0.3133 0.7622 0.7255 1.0938 0.9327 1.8067 1.4848 2.5465 1.7544 2.5885 1.9568 0.4954 2.0833 1.5774 1.7645 2.2532 2.1271 1.0407 1.9798 0.9650 0.9798 0.9487 1.9850 0.9402 1.9325 2.2169 2.6475 1.6675 2.7404 2.7568 2.7870 1.5021 1.5329 1.4377 1.3548 1.3530 1.3991 1.3761 1.4900 6.7205 9.7866 14.2057 16.7623 5.4076 5.5749 5.4930 5.6553 6.0116 6.0876 6.1061 6.2179 6.2797 6.3627 8.3503 16.1299 0.0000 3.1538 0.0219 0.0897 15.1482 5.1092 92.0054 2.8562 0.0090 1.5292 18.2414 11.6449 22.4665 11.2622 16.9965 0.8007 0.6333 11.0372 1.0177 3.2733 30.7068 0.1191 0.7080 4.8979 41.5657 31.3933 31.7727 5.9357 0.1601 8.7687 0.1053 0.0784 1.1913 71.6875 0.1286 2.8011 31.7361 9.8888 15.9605 127.4031 14.7865 32.9309 40.2493 74.7701 14.6309 9.5061 10.4917 34.0077 19.3389 23.7901 466.0542 52.6971 234.2442 717.9739 53.6910 52.1528 41.9054 59.8021 4.7998 14.3652 57.0103 22.3162 1.0635 0.7332 63.4546 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.03 -0.01 0.23 0.29 0.01 -0.23 0.29 0.31 0.00 -0.42 -0.31 0.00 -0.42 0.00 0.00 -0.30 -0.06 0.03 0.02 0.06 -0.03 0.02 0.00 0.00 0.11 0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 -0.16 0.06 -0.09 -0.20 -0.06 0.09 -0.20 -0.04 -0.01 -0.05 0.04 0.01 -0.05 0.00 0.00 -0.02 0.04 0.13 0.34 -0.04 -0.13 0.34 0.00 0.00 0.27 0.16 -0.17 -0.32 -0.16 0.17 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