Gaussian 09 GINC-KIMIK2034 CBGUSER 000193163 EM64L-G09RevD.01 22-Oct-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 180.11919999999992 0 1 AuxInfo=1/0/N:13,12,11,10,14,7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,10.3,11.1/rA:26OONN1CCCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s2;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4643.inp" -scrdir="/scratch/" chk=000193163.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 000193163 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 8 5 21 7 22 23 14 6 7 15 16 17 18 19 9 10 11 14 12 20 13 24 13 25 26 1.4524 1.3706 1.4444 0.9753 1.4872 1.0161 1.0157 1.1571 1.5327 1.5453 1.1124 1.115 1.1028 1.1154 1.1106 1.4187 1.4033 1.4063 1.4258 1.3922 1.0941 1.3936 1.092 1.4026 1.0913 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 7 7 22 2 2 2 6 6 7 1 1 1 5 5 16 3 3 3 5 5 18 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 21 22 23 23 6 7 15 7 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 10 10 11 14 14 12 20 20 13 24 24 13 25 25 12 26 26 119.9667 111.0942 111.0083 110.4665 107.3468 104.7553 106.7356 109.5172 112.8204 110.5757 112.063 110.019 99.9802 111.1955 111.9213 112.3775 110.713 109.4118 108.7511 114.2852 108.8793 109.3336 106.0214 113.5945 125.4504 120.9549 118.6015 121.3066 120.0919 119.0682 120.3726 120.5498 120.4912 119.2152 120.2936 120.8294 119.5364 119.6341 120.0495 120.0011 119.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 4 4 14 14 9 9 3 3 -1 -2 180.7057 estimate D2E/DX2|estimate D2E/DX2 180.3435 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 8 8 8 6 6 21 21 21 22 22 22 23 23 23 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 14 14 8 8 20 20 9 9 24 24 10 10 25 25 1 1 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 8 8 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 9 10 6 7 15 5 18 19 5 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 11 14 11 14 12 20 12 20 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 82.2248 -159.8992 -42.9361 175.3502 -4.8001 160.4398 -79.6921 41.8236 -68.1408 173.0474 54.8224 172.8972 54.0853 -64.1397 -103.8053 145.9853 20.6764 140.4802 30.2708 -95.0381 14.0923 -96.1171 138.574 -172.5348 -53.8025 61.6082 -58.0113 60.7211 176.1317 67.5774 -173.6903 -58.2797 -179.4254 0.5799 0.7174 -179.2773 179.3206 -1.7906 -0.8401 178.0487 -0.1303 179.804 179.8644 -0.2013 0.3774 -179.7297 -178.5094 1.3835 -0.3218 179.7403 179.7446 -0.1933 0.1997 -179.8624 -179.6931 0.2448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5423 LenP2D= 18452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.79D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00309 0.00373 0.00521 0.00912 0.01584 0.01867 0.01937 0.02000 0.02059 0.02077 0.02107 0.02118 0.02123 0.02147 0.02211 0.04233 0.04761 0.05196 0.05471 0.05825 0.06320 0.07409 0.08107 0.09044 0.09768 0.11880 0.12926 0.14071 0.15732 0.15839 0.15925 0.15999 0.16002 0.16033 0.16190 0.17263 0.20138 0.21721 0.22034 0.22580 0.24227 0.24502 0.25180 0.25402 0.27899 0.30095 0.31553 0.32058 0.32351 0.32525 0.33159 0.33594 0.34363 0.34588 0.34666 0.35077 0.37482 0.38416 0.40540 0.41513 0.41586 0.43848 0.44382 0.44956 0.45136 0.46031 0.46577 0.48365 0.51947 0.64038 1.08764 RFO step: Lambda=-1.97795852D-07. 1 2 3 0.00205694 0.00000483 0.00000000 0.00000154 0.00000049 0.00000049 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 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 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 2.79430 2.63476 2.79050 1.87088 2.77236 1.93225 1.92937 2.26114 2.89053 2.93466 2.10104 2.08262 2.09147 2.09068 2.11365 2.70417 2.67489 2.68557 2.71539 2.66741 2.06594 2.66207 2.06857 2.67465 2.07069 2.06796 2.10898 1.91590 2.02151 2.02323 1.97498 1.88012 1.91083 1.93112 1.94076 1.89061 1.91032 1.98202 1.81099 1.93293 1.87824 1.92597 1.92972 1.94038 1.89797 1.99553 1.89120 1.87603 1.85866 2.00825 2.18107 2.09382 2.08490 2.10100 2.09728 2.08587 2.08857 2.10711 2.10341 2.07220 2.10756 2.11389 2.07708 2.09212 2.08432 2.09605 2.10279 3.16722 3.14312 1.62190 -2.62740 -0.55650 2.86746 -0.28389 3.01382 -1.15672 0.95019 -1.19137 3.01107 0.93673 2.71577 0.63502 -1.43931 -1.55822 2.73089 0.62392 2.63115 0.63707 -1.46989 0.53128 -1.46280 2.71342 3.07984 -1.11855 0.88369 -1.12784 0.95695 2.95919 0.96033 3.04513 -1.23582 3.14099 -0.00619 0.00863 -3.13855 3.13498 -0.06756 -0.01681 3.06383 0.00635 3.14104 -3.12967 0.00502 0.01031 3.13756 -3.06967 0.05759 -0.01289 3.13638 3.13574 0.00183 0.00457 3.13845 -3.12256 0.01132 -0.00008 0.00007 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00009 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00014 0.00002 0.00006 0.00006 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00006 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00002 0.00024 0.00009 0.00009 0.00005 -0.00017 -0.00013 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00006 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00037 -0.00025 -0.00040 -0.00049 -0.00036 -0.00013 0.00009 0.00001 -0.00009 0.00000 0.00012 -0.00010 0.00013 -0.00010 -0.00014 0.00018 0.00002 -0.00035 -0.00001 0.00020 0.00007 0.00005 0.00005 0.00008 -0.00009 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00055 0.00001 0.00231 0.00218 0.00224 -0.00243 -0.00222 -0.00002 -0.00016 0.00005 0.00012 0.00025 0.00007 0.00176 0.00190 0.00171 0.00060 0.00057 0.00052 0.00062 0.00060 0.00055 0.00053 0.00051 0.00046 0.00070 0.00052 0.00064 0.00054 0.00036 0.00048 0.00056 0.00037 0.00050 0.00006 0.00003 -0.00014 -0.00017 -0.00012 -0.00039 0.00010 -0.00017 0.00006 0.00006 0.00009 0.00009 0.00001 0.00002 0.00029 0.00030 0.00005 -0.00004 0.00005 -0.00004 -0.00008 0.00000 -0.00010 -0.00001 -0.00007 0.00010 0.00004 -0.00003 0.00017 0.00004 0.00006 -0.00017 0.00005 0.00002 0.00000 0.00014 -0.00008 0.00005 -0.00002 -0.00006 -0.00006 -0.00007 -0.00003 -0.00006 0.00001 -0.00010 -0.00001 -0.00009 -0.00002 -0.00004 0.00007 0.00036 -0.00048 -0.00032 -0.00051 0.00001 0.00013 -0.00016 0.00011 0.00011 -0.00020 -0.00023 0.00013 0.00008 0.00030 -0.00003 -0.00025 -0.00048 -0.00005 0.00017 0.00023 0.00025 -0.00008 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00008 -0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00032 -0.00040 0.00089 0.00121 0.00103 0.00008 -0.00098 -0.00195 -0.00174 -0.00200 0.00141 0.00146 0.00149 0.00322 0.00327 0.00330 0.00101 0.00079 0.00092 0.00078 0.00056 0.00069 0.00089 0.00067 0.00080 -0.00074 -0.00095 -0.00081 -0.00058 -0.00079 -0.00065 -0.00051 -0.00072 -0.00058 -0.00050 -0.00046 0.00050 0.00054 0.00052 0.00042 -0.00059 -0.00069 -0.00001 -0.00004 -0.00004 -0.00008 0.00018 0.00027 0.00028 0.00037 -0.00039 -0.00019 -0.00036 -0.00015 0.00031 0.00011 0.00022 0.00002 -0.00007 0.00012 0.00011 -0.00001 0.00041 0.00013 0.00015 -0.00012 -0.00011 -0.00011 0.00000 0.00014 -0.00007 0.00005 -0.00006 -0.00007 -0.00001 -0.00003 -0.00002 -0.00008 0.00004 -0.00009 -0.00001 -0.00006 -0.00001 -0.00003 -0.00030 0.00011 -0.00088 -0.00081 -0.00087 -0.00012 0.00022 -0.00015 0.00002 0.00010 -0.00008 -0.00032 0.00026 -0.00002 0.00017 0.00015 -0.00022 -0.00084 -0.00006 0.00038 0.00030 0.00030 -0.00003 0.00007 -0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00004 0.00006 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00087 -0.00038 0.00320 0.00340 0.00327 -0.00235 -0.00319 -0.00197 -0.00190 -0.00194 0.00153 0.00171 0.00155 0.00498 0.00517 0.00501 0.00160 0.00136 0.00144 0.00140 0.00116 0.00124 0.00142 0.00118 0.00126 -0.00004 -0.00043 -0.00017 -0.00004 -0.00043 -0.00017 0.00005 -0.00034 -0.00008 -0.00043 -0.00043 0.00036 0.00037 0.00040 0.00003 -0.00048 -0.00085 0.00005 0.00002 0.00004 0.00001 0.00019 0.00029 0.00056 0.00067 -0.00034 -0.00023 -0.00031 -0.00019 0.00023 0.00011 0.00012 0.00001 2.79423 2.63488 2.79061 1.87087 2.77276 1.93238 1.92952 2.26102 2.89041 2.93455 2.10104 2.08276 2.09139 2.09073 2.11360 2.70410 2.67489 2.68554 2.71537 2.66733 2.06598 2.66198 2.06856 2.67459 2.07068 2.06793 2.10868 1.91602 2.02063 2.02242 1.97411 1.88000 1.91105 1.93097 1.94078 1.89072 1.91025 1.98170 1.81124 1.93291 1.87841 1.92612 1.92950 1.93954 1.89790 1.99590 1.89149 1.87634 1.85863 2.00832 2.18102 2.09380 2.08493 2.10097 2.09728 2.08585 2.08859 2.10709 2.10339 2.07216 2.10762 2.11393 2.07704 2.09212 2.08432 2.09604 2.10280 3.16809 3.14273 1.62510 -2.62401 -0.55323 2.86511 -0.28709 3.01184 -1.15862 0.94825 -1.18984 3.01277 0.93829 2.72076 0.64019 -1.43430 -1.55662 2.73225 0.62536 2.63255 0.63824 -1.46865 0.53270 -1.46162 2.71468 3.07980 -1.11899 0.88352 -1.12789 0.95651 2.95902 0.96038 3.04478 -1.23590 3.14055 -0.00661 0.00899 -3.13818 3.13538 -0.06754 -0.01729 3.06297 0.00640 3.14106 -3.12963 0.00503 0.01050 3.13785 -3.06910 0.05825 -0.01324 3.13615 3.13543 0.00163 0.00479 3.13856 -3.12244 0.01132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000026 0.007142 0.002056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.669868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 8 5 21 7 22 23 14 6 7 15 16 17 18 19 9 10 11 14 12 20 13 24 13 25 26 1.4787 1.3943 1.4767 0.99 1.4671 1.0225 1.021 1.1965 1.5296 1.553 1.1118 1.1021 1.1068 1.1063 1.1185 1.431 1.4155 1.4211 1.4369 1.4115 1.0933 1.4087 1.0946 1.4154 1.0958 1.0943 -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 = -0.0001|-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 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 6 5 7 7 22 2 2 2 6 6 7 1 1 1 5 5 16 3 3 3 5 5 18 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 21 22 23 23 6 7 15 7 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 10 10 11 14 14 12 20 20 13 24 24 13 25 25 12 26 26 120.8356 109.7732 115.8242 115.9226 113.1581 107.7232 109.4827 110.6449 111.1976 108.3242 109.4534 113.5614 103.7619 110.7487 107.6154 110.3502 110.5647 111.1754 108.7454 114.3352 108.3577 107.4888 106.4935 115.0643 124.9662 119.9672 119.456 120.3782 120.165 119.5118 119.6663 120.7283 120.5163 118.7283 120.7541 121.1172 119.0081 119.8695 119.423 120.0946 120.4809 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 4 14 9 3 -1 181.4683 -DE/DX|=|0.0001 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 8 8 8 6 6 21 21 21 22 22 22 23 23 23 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 14 14 8 8 20 20 9 9 24 24 10 10 25 1 1 1 1 1 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 8 8 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 16 17 9 10 6 7 15 5 18 19 5 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 11 14 11 14 12 20 12 20 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 92.928 -150.539 -31.8854 164.2933 -16.2658 172.6789 -66.2754 54.4419 -68.2605 172.5214 53.6709 155.6022 36.3841 -82.4664 -89.2794 156.4683 35.7479 150.754 36.5016 -84.2187 30.4403 -83.812 155.4676 176.4619 -64.0883 50.6316 -64.6208 54.829 169.5489 55.0231 174.4728 -70.8072 179.9653 -0.3544 0.4942 -179.8256 179.6213 -3.8712 -0.9633 175.5442 0.3638 179.9685 -179.3171 0.2876 0.5907 179.769 -175.8789 3.2994 -0.7388 179.7014 179.6645 0.1047 0.2617 179.8197 -178.9097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,12,11,10,14,7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,10.3,11.1/rA:26OONN1CCCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s2;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236099 0.000000 3.878073 3.709137 0.000000 3.453803 6.530009 6.369968 0.000000 2.445968 1.444421 2.475320 5.634622 0.000000 1.452449 2.358611 2.966743 4.827377 1.532652 0.000000 3.715186 2.399934 1.487191 6.734036 1.545278 2.563986 0.000000 1.370596 3.454070 5.085671 3.539706 3.178955 2.444761 4.657524 0.000000 2.334091 4.805617 6.097676 2.582861 4.426873 3.692068 5.870120 1.418738 0.000000 2.465536 3.007303 5.640464 4.877998 3.352905 2.914008 4.853601 1.403299 2.455641 0.000000 3.629853 5.581783 7.380343 3.500495 5.488353 4.867980 7.000095 2.429125 1.406279 2.813966 0.000000 3.702452 4.148456 6.999795 5.392259 4.665688 4.302692 6.172361 2.409563 2.809520 1.392234 2.422194 0.000000 4.158588 5.316977 7.769707 4.835575 5.588599 5.112896 7.130575 2.792935 2.430760 2.430452 1.393608 1.402598 0.000000 2.708487 5.672067 6.108231 1.157142 4.958851 4.154304 6.223302 2.479482 1.425778 3.763837 2.453788 4.235271 3.731742 0.000000 2.459753 2.096991 2.822394 5.156220 1.112392 2.187419 2.217356 3.069966 4.090401 3.429245 5.131650 4.618595 5.352843 4.524435 0.000000 1.978402 3.283826 2.508948 4.844337 2.206380 1.114965 2.654677 3.239560 4.277013 3.935097 5.570532 5.302712 5.993883 4.407444 2.803378 0.000000 2.117583 2.389530 3.768200 5.461466 2.202791 1.102845 3.136187 2.666400 3.996481 2.716106 4.991238 4.040783 5.010686 4.680296 3.034636 1.824615 0.000000 4.185671 2.587507 2.126589 7.394487 2.178872 2.811471 1.115416 5.086526 6.394403 5.119343 7.488654 6.437211 7.509120 6.837257 3.121028 2.847117 3.018136 0.000000 4.543829 2.656457 2.191749 7.463126 2.181206 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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 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 -18.79654 -18.77779 -13.99480 -13.99016 -9.97639 -9.96905 -9.95241 -9.93816 -9.93717 -9.92982 -9.91849 -9.91548 -9.90648 -9.90537 -0.99223 -0.95952 -0.83800 -0.82177 -0.79455 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 1.13226 0.85938 0.94165 0.89517 0.99688 1.23372 1.22716 0.16253 0.40174 0.39181 1.13229 0.85953 0.94060 0.90817 1.32482 1.16460 0.97348 0.53311 0.42443 0.20468 1.15941 0.83104 0.84414 0.79287 1.01004 1.00832 1.03801 0.27360 0.24048 0.35665 1.16034 0.82968 0.94476 0.73999 0.82539 0.89619 1.02539 0.20695 0.20583 0.17296 1.17447 0.81406 0.75184 0.53049 0.89399 0.89906 0.75283 0.04880 0.13921 0.03169 1.17439 0.81407 0.74956 0.63960 0.77556 0.87919 0.94578 0.06595 0.11321 0.19190 1.17437 0.81422 0.73172 0.63862 0.86678 0.92765 0.82444 0.12277 0.23599 0.12173 1.17441 0.81381 0.77864 0.30372 0.79965 0.85389 0.89775 -0.04902 0.13269 0.06298 1.17421 0.81397 0.74955 0.40120 0.93256 0.86529 0.86711 -0.17653 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0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,12,11,10,14,7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,10.3,11.1/rA:26OONN1CCCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s2;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.220807 0.000000 4.108263 3.774087 0.000000 3.522592 6.624936 6.832621 0.000000 2.516822 1.476671 2.491967 5.865124 0.000000 1.478679 2.428051 3.030056 4.889176 1.529602 0.000000 3.814749 2.474247 1.467067 7.034901 1.552955 2.543457 0.000000 1.394256 3.521110 5.368965 3.587260 3.381902 2.498791 4.829476 0.000000 2.383719 4.899527 6.477935 2.633249 4.681761 3.750961 6.118835 1.430987 0.000000 2.491912 3.110544 5.863669 4.934463 3.565929 2.985241 4.991741 1.415491 2.464727 0.000000 3.695012 5.719646 7.779775 3.555110 5.792217 4.945218 7.278122 2.463225 1.421144 2.836926 0.000000 3.753490 4.297338 7.271495 5.458782 4.934602 4.386565 6.360458 2.442230 2.825698 1.411531 2.438575 0.000000 4.230979 5.481144 8.127917 4.906502 5.903448 5.205435 7.387289 2.840352 2.457080 2.461826 1.408705 1.415362 0.000000 2.748414 5.744460 6.527220 1.196542 5.182637 4.194443 6.488032 2.488404 1.436922 3.779827 2.477226 4.262605 3.768600 0.000000 2.566393 2.138789 2.710040 5.486558 1.111822 2.155266 2.190406 3.472620 4.576686 3.886384 5.727490 5.190956 5.991288 4.907286 0.000000 2.043624 3.337570 2.524254 4.918333 2.138820 1.102077 2.575570 3.292440 4.335801 3.991114 5.634724 5.364158 6.064939 4.458658 2.621870 0.000000 2.137979 2.504920 3.720792 5.470294 2.177619 1.106757 3.000180 2.661708 3.977429 2.730655 4.976981 4.047291 5.010001 4.655938 3.051110 1.815594 0.000000 4.174157 2.737477 2.102256 7.505123 2.172070 2.726845 1.106342 5.085972 6.432237 5.091092 7.530028 6.423991 7.532171 6.899639 3.090877 2.731787 2.782904 0.000000 4.648834 2.619923 2.180751 7.862897 2.169492 3.482566 1.118497 5.540814 6.845791 5.545357 7.929532 6.842668 7.935456 7.286297 2.570312 3.657780 3.888556 1.782601 0.000000 2.763251 2.225206 5.343366 5.756724 2.978516 2.696463 4.281451 2.175008 3.453059 1.093250 3.928571 2.182802 3.452756 4.659378 3.513193 3.773759 2.288913 4.291069 4.741561 0.000000 4.023119 0.990026 4.033100 7.298585 2.037120 3.296870 2.709350 4.317916 5.630063 3.876868 6.399394 4.940188 6.117459 6.449649 2.383051 4.115905 3.476344 3.122607 2.432459 3.013194 0.000000 4.324884 4.159739 1.022503 6.726493 2.841606 3.523810 2.122429 5.606827 6.601446 6.214991 7.926135 7.601694 8.367643 6.523407 2.641381 3.069012 4.388393 3.000120 2.531265 5.781477 4.279774 0.000000 4.953375 4.563727 1.020978 7.597274 3.388891 3.792083 2.122326 6.220224 7.330584 6.685459 8.638428 8.093207 8.976856 7.344797 3.718919 3.147626 4.322963 2.353694 2.696979 6.122284 4.811419 1.705584 0.000000 4.553821 6.771522 8.644762 3.506687 6.766740 5.887347 8.244153 3.448732 2.171025 3.931452 1.094640 3.437976 2.181681 2.684239 6.619140 6.482991 5.974280 8.530455 8.913228 5.022901 7.429682 8.732532 9.501210 0.000000 4.649786 4.532874 7.830996 6.554507 5.433456 5.051164 6.770828 3.430339 3.921404 2.166382 3.432028 1.095762 2.179156 5.358323 5.786520 6.075660 4.569853 6.742837 7.141407 2.502184 5.077464 8.215478 8.618812 4.346766 0.000000 5.325022 6.412908 9.203458 5.720830 6.940027 6.278994 8.420032 3.934660 3.448331 3.452326 2.174385 2.184512 1.094316 4.649320 7.027175 7.146779 6.027238 8.538301 8.926766 4.356470 6.995843 9.443712 10.050548 2.517185 2.516207 0.000000 1.1109203 0.3878290 0.2961304 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5379 LenP2D= 18217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.30D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.101065564089 -647.123535610175 -0.022470046086 -647.259359488319 -0.135823878144 -647.232102533007 0.027256955311 -647.318765946653 -0.086663413646 -647.323122409192 -0.004356462539 -647.323406714924 -0.000284305732 -647.323440833492 -0.000034118568 -647.323446086900 -0.000005253408 -647.323317857596 0.000128229304 -647.323317934695 -0.000000077099 -647.323317956386 -0.000000021690 -647.323318016142 -0.000000059756 -647.323318033335 -0.000000017193 -647.323318033743 -0.000000000408 -647.323318033751 -0.000000000008 -647.323318033762 -0.000000000011 -647.323318034 17 6.447999108332e+02 -3.207401865111e+03 1.067030819902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32551704e+00 2.72195388e-01 -2.34786274e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001897571 -0.002581205 0.009346868 0.009497061 0.014086980 -0.017215685 -0.001141393 0.004068311 -0.010428043 -0.012214305 -0.042860598 0.075305905 -0.010697372 0.008917318 0.002142549 -0.013058800 -0.007389555 0.020237719 -0.000127422 0.002712368 0.012318668 0.002936000 -0.004504751 0.004538883 0.004429020 -0.000140203 -0.001955338 -0.010703081 0.007249512 -0.002681077 0.008123549 -0.005882464 0.005592678 0.007194546 0.003564013 -0.008180095 0.009793747 0.001442555 -0.006814257 0.008999840 0.039430120 -0.068010257 -0.002652473 0.000562255 0.006947128 -0.003278805 0.002179551 -0.012632192 -0.002171785 0.000909888 -0.003488191 0.004282344 -0.005021400 0.002100459 0.000367518 -0.002889435 -0.003438497 0.000465464 -0.001816719 0.000649889 -0.002280539 -0.006164847 -0.010535562 0.006165463 -0.011862276 0.003781573 -0.011383789 0.005746582 0.005350803 0.001074181 -0.000988809 0.001274057 0.000170756 0.001518957 -0.002576396 0.004312702 -0.000286148 -0.001631588 0.075305905 0.014879022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.336020722937 -647.336044734298 -0.000024011361 -647.336044359989 0.000000374309 -647.336045039490 -0.000000679501 -647.336045056150 -0.000000016660 -647.336045080320 -0.000000024170 -647.336045082382 -0.000000002062 -647.336045082407 -0.000000000025 -647.336045082406 0.000000000001 -647.336045082 9 6.441348500968e+02 -3.175862861225e+03 1.051737214141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.796386 -18.779402 -13.999541 -13.992216 -9.978897 -9.967786 -9.955600 -9.943910 -9.941066 -9.935007 -9.921565 -9.918116 -9.910493 -9.907830 -0.974894 -0.944959 -0.821634 -0.818533 -0.785963 -0.716181 -0.699538 -0.676510 -0.625608 -0.582969 -0.565564 -0.537625 -0.508383 -0.486424 -0.468465 -0.455479 -0.433099 -0.425868 -0.417568 -0.403904 -0.395153 -0.387537 -0.366095 -0.355403 -0.342324 -0.338170 -0.326705 -0.306393 -0.297458 -0.291604 -0.284800 -0.279896 -0.273952 -0.243101 -0.229538 -0.204012 -0.192581 -0.069500 -0.036592 0.000822 0.020376 0.035189 0.039767 0.058391 0.091198 0.097553 0.110717 0.115140 0.121589 0.125940 0.128364 0.133320 0.138645 0.150385 0.154846 0.163374 0.170587 0.186357 0.189806 0.206326 0.218688 0.233021 0.248568 0.252829 0.268064 0.275463 0.280265 0.291268 0.294800 0.303014 0.321272 0.327000 0.343618 0.350238 0.359538 0.363226 0.368393 0.373149 0.386102 0.393126 0.399191 0.406238 0.413862 0.422100 0.424312 0.428024 0.442941 0.461826 0.466005 0.478837 0.493418 0.508978 0.529026 0.557439 0.580397 0.599222 0.610174 0.614482 0.629243 0.638720 0.672996 0.687915 0.704627 0.716818 0.732545 0.798991 0.830837 0.859401 0.866185 0.868980 0.896241 0.913080 0.924227 0.930846 0.945431 0.962832 0.983185 1.002063 1.006712 1.037222 1.049565 1.075732 1.087147 1.123633 1.131403 1.142317 1.187106 1.236329 1.259264 1.329005 1.350406 1.378344 1.394210 1.470813 1.669585 1.804721 22.263507 22.452259 22.516697 22.566833 22.575075 22.615933 22.634610 22.661875 22.683938 22.770610 31.435755 31.501507 41.481526 41.561479 29.115900 29.118725 22.048149 22.050234 15.955936 15.959705 15.957600 15.959219 15.954221 15.948089 15.955024 15.955970 15.955858 15.953978 2.509516 2.548015 2.158694 1.818011 1.617538 1.675714 1.664869 1.756021 1.636147 1.584141 1.628522 1.473172 1.254645 1.442056 1.608189 1.287255 1.446257 1.466472 1.366290 1.282699 1.386566 1.342952 1.355536 1.272570 1.424741 1.330531 1.450605 1.901499 1.391043 1.936183 1.778137 1.558702 1.936649 2.164162 1.317721 1.670559 1.736436 1.534622 1.579370 1.874154 1.528183 1.658230 1.691742 1.808495 1.594653 1.194217 1.531961 1.516693 1.863709 1.278770 1.307136 1.290128 1.503006 1.290123 1.458957 1.490430 2.086260 1.305211 1.522822 1.393270 1.278636 1.437881 1.608206 1.347200 1.470657 1.525141 1.543907 1.685124 1.536146 1.374314 1.602950 1.445823 1.904043 1.361206 1.758467 1.901465 1.702308 1.888369 1.995596 1.708005 1.968834 1.767632 1.789491 1.985981 2.212912 2.230365 1.751478 1.796683 1.700020 1.835229 2.183595 1.991730 1.929576 1.704958 2.140313 3.212434 2.139407 1.956332 1.979385 1.983494 2.614142 2.129567 2.401406 2.128087 2.432473 2.767699 2.912710 2.818798 3.190019 3.798568 2.864895 2.956334 3.190959 2.975691 2.985724 2.867173 2.887577 3.067926 2.826193 2.873999 2.971495 2.794243 2.673431 2.975824 2.676302 2.770488 2.904116 2.767071 3.088032 3.061032 3.137562 3.250018 3.409608 2.909545 4.846326 5.374168 57.412175 57.413205 57.410000 57.402939 57.399528 57.375344 57.410410 57.396245 57.394661 57.381277 80.073894 80.059463 105.849951 105.841454 6.441348500968D+02 PT1772.500S 2017-10-22T20:12:55.000+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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.242298 -0.465716 -0.554566 -0.007492 -0.036431 -0.349201 -0.458266 0.231473 0.216748 -0.360709 -0.354138 -0.239689 -0.248658 -0.229707 0.227007 0.274569 0.227768 0.231020 0.194600 0.320477 0.348469 0.265264 0.282614 0.257764 0.232118 0.236979 0.00000 -9.96779 -9.95560 -9.94391 -9.94107 -9.93501 -9.92156 -9.91812 -9.91049 -9.90783 -0.97489 -0.94496 -0.82163 -0.81853 -0.78596 -0.71618 -0.69954 -0.67651 -0.62561 -0.58297 -0.56556 -0.53763 -0.50838 -0.48642 -0.46846 -0.45548 -0.43310 -0.42587 -0.41757 -0.40390 -0.39515 -0.38754 -0.36609 -0.35540 -0.34232 -0.33817 -0.32671 -0.30639 -0.29746 -0.29160 -0.28480 -0.27990 -0.27395 -0.24310 -0.22954 -0.20401 -0.19258 -0.06950 -0.03659 0.00082 0.02038 0.03519 0.03977 0.05839 0.09120 0.09755 0.11072 0.11514 0.12159 0.12594 0.12836 0.13332 0.13864 0.15039 0.15485 0.16337 0.17059 0.18636 0.18981 0.20633 0.21869 0.23302 0.24857 0.25283 0.26806 0.27546 0.28026 0.29127 0.29480 0.30301 0.32127 0.32700 0.34362 0.35024 0.35954 0.36323 0.36839 0.37315 0.38610 0.39313 0.39919 0.40624 0.41386 0.42210 0.42431 0.42802 0.44294 0.46183 0.46601 0.47884 0.49342 0.50898 0.52903 0.55744 0.58040 0.59922 0.61017 0.61448 0.62924 0.63872 0.67300 0.68791 0.70463 0.71682 0.73254 0.79899 0.83084 0.85940 0.86619 0.86898 0.89624 0.91308 0.92423 0.93085 0.94543 0.96283 0.98318 1.00206 1.00671 1.03722 1.04957 1.07573 1.08715 1.12363 1.13140 1.14232 1.18711 1.23633 1.25926 1.32900 1.35041 1.37834 1.39421 1.47081 1.66958 1.80472 22.26351 22.45226 22.51670 22.56683 22.57508 22.61593 22.63461 22.66187 22.68394 22.77061 31.43575 31.50151 41.48153 41.56148 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 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 -18.79639 -18.77940 -13.99954 -13.99222 -9.97890 -9.96779 -9.95560 -9.94391 -9.94107 -9.93501 -9.92156 -9.91812 -9.91049 -9.90783 -0.97489 -0.94496 -0.82163 -0.81853 -0.78596 -0.71618 -0.69954 -0.67651 -0.62561 -0.58297 -0.56556 -0.53763 -0.50838 -0.48642 -0.46846 -0.45548 -0.43310 -0.42587 -0.41757 -0.40390 -0.39515 -0.38754 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 1.13230 0.85938 0.94226 0.90445 0.97198 1.21359 1.25051 0.16256 0.40636 0.41614 1.13235 0.85950 0.94279 0.92051 1.24406 1.23429 0.95976 0.49434 0.47190 0.21926 1.15922 0.83136 0.82377 0.75104 1.08491 0.96123 1.05319 0.39254 0.18645 0.34882 1.16043 0.82964 0.95146 0.76271 0.81569 0.89062 0.99960 0.22243 0.21757 0.18498 1.17449 0.81406 0.75009 0.52400 0.87067 0.92677 0.73534 0.03853 0.16470 0.01239 1.17439 0.81410 0.74740 0.63768 0.77290 0.87023 0.95219 0.05541 0.13128 0.18360 1.17436 0.81426 0.73208 0.62298 0.85697 0.92656 0.83767 0.11129 0.20412 0.14096 1.17446 0.81385 0.77690 0.33200 0.78886 0.84155 0.89493 -0.05788 0.14768 0.05913 1.17425 0.81401 0.74948 0.41989 0.92705 0.85886 0.85828 -0.19242 0.15338 0.01029 1.17432 0.81410 0.75106 0.52937 0.95020 0.81740 0.87127 0.08934 0.22175 0.13381 1.17442 0.81402 0.75651 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3961 1.8666 -5.3043 7.1376 -52.7409 -85.0250 -94.2780 4.1993 -3.3367 7.9176 24.6071 -7.6770 -16.9301 4.1993 -3.3367 7.9176 -54.9090 -37.7916 -125.8039 -11.7321 -14.4502 -23.2155 -20.2250 14.6574 -30.1044 -2.2244 -2601.8174 -414.8200 -1190.1640 75.0496 -229.5819 85.7497 238.1482 -195.4854 318.5448 -608.0846 -708.5762 -292.3678 69.5514 -90.8011 92.0562 0 -647.3360451 7.396E-9 3.721E-5 18.294773,-5.7076823,-12.5870907,3.1220936,-2.4807206,5.8865251 C01 [X(C10H12N2O2)] -1.7295487 0.7343625 -2.0868615 @ -0.000138213 -0.000032460 -0.000002671 -0.000003565 0.000005302 0.000016481 0.000094186 0.000028967 0.000010721 0.000043744 0.000053419 -0.000061910 0.000050046 -0.000018553 0.000050121 0.000088361 -0.000031153 -0.000037029 -0.000084619 -0.000028421 -0.000006066 0.000069651 0.000070661 0.000004876 0.000049045 0.000015545 -0.000012001 -0.000005603 0.000001112 0.000021560 -0.000003969 0.000006980 -0.000018189 0.000023168 -0.000037039 0.000020874 -0.000016529 -0.000001019 -0.000012932 -0.000085527 -0.000094198 0.000035313 -0.000041538 -0.000004576 -0.000018696 -0.000001050 0.000029720 0.000040655 -0.000011515 -0.000003617 0.000017548 -0.000020665 0.000019617 -0.000002582 0.000000541 0.000050049 -0.000015325 0.000004572 -0.000014421 -0.000029502 0.000021634 -0.000003896 -0.000004381 0.000000818 0.000014774 -0.000001080 -0.000012551 -0.000020208 -0.000009005 -0.000009155 -0.000017596 -0.000001664 -0.000006924 0.000011131 0.000007878 -0.000004343 -0.000000121 0.000007007 180.11919999999992 AuxInfo=1/0/N:13,12,11,10,14,7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,10.3,11.1/rA:26OONN1CCCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s2;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000193163 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,12,11,10,14,7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,10.3,11.1/rA:26OONN1CCCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s2;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5332.inp" -scrdir="/scratch/" chk=000193163-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 000193163 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000182 0.000054 0.063296 0.018323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.376647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.6547926295 164 384 164 51 51 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 26 26 26 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 0 180.11919999999992 AuxInfo=1/0/N:13,12,11,10,14,7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,10.3,11.1/rA:26OONN1CCCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s2;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.220806 0.000000 4.108263 3.774086 0.000000 3.522592 6.624935 6.832621 0.000000 2.516821 1.476671 2.491967 5.865123 0.000000 1.478679 2.428051 3.030056 4.889175 1.529602 0.000000 3.814750 2.474247 1.467067 7.034900 1.552956 2.543458 0.000000 1.394255 3.521110 5.368964 3.587259 3.381902 2.498790 4.829476 0.000000 2.383719 4.899527 6.477935 2.633249 4.681761 3.750961 6.118835 1.430987 0.000000 2.491912 3.110544 5.863669 4.934463 3.565929 2.985241 4.991741 1.415492 2.464727 0.000000 3.695011 5.719646 7.779775 3.555110 5.792217 4.945217 7.278122 2.463225 1.421144 2.836926 0.000000 3.753489 4.297338 7.271494 5.458781 4.934602 4.386565 6.360458 2.442231 2.825697 1.411531 2.438575 0.000000 4.230979 5.481144 8.127917 4.906502 5.903448 5.205435 7.387289 2.840353 2.457080 2.461827 1.408705 1.415362 0.000000 2.748414 5.744460 6.527220 1.196541 5.182637 4.194443 6.488032 2.488404 1.436923 3.779827 2.477226 4.262605 3.768601 0.000000 2.566393 2.138788 2.710040 5.486558 1.111821 2.155266 2.190406 3.472619 4.576686 3.886383 5.727490 5.190956 5.991288 4.907286 0.000000 2.043625 3.337570 2.524253 4.918334 2.138820 1.102077 2.575569 3.292440 4.335802 3.991114 5.634724 5.364158 6.064940 4.458659 2.621871 0.000000 2.137979 2.504919 3.720792 5.470294 2.177619 1.106757 3.000180 2.661707 3.977429 2.730654 4.976981 4.047290 5.010000 4.655938 3.051110 1.815594 0.000000 4.174158 2.737477 2.102256 7.505123 2.172070 2.726846 1.106342 5.085972 6.432237 5.091092 7.530028 6.423991 7.532171 6.899640 3.090877 2.731787 2.782904 0.000000 4.648834 2.619923 2.180751 7.862897 2.169493 3.482567 1.118498 5.540814 6.845792 5.545357 7.929532 6.842668 7.935456 7.286298 2.570312 3.657780 3.888556 1.782601 0.000000 2.763251 2.225207 5.343366 5.756724 2.978516 2.696463 4.281452 2.175009 3.453059 1.093250 3.928570 2.182801 3.452756 4.659378 3.513193 3.773760 2.288912 4.291069 4.741561 0.000000 4.023118 0.990026 4.033100 7.298585 2.037120 3.296870 2.709351 4.317916 5.630063 3.876868 6.399393 4.940187 6.117459 6.449649 2.383050 4.115905 3.476344 3.122607 2.432459 3.013194 0.000000 4.324885 4.159739 1.022503 6.726493 2.841606 3.523810 2.122429 5.606826 6.601447 6.214991 7.926136 7.601694 8.367643 6.523408 2.641382 3.069013 4.388394 3.000121 2.531266 5.781477 4.279775 0.000000 4.953375 4.563727 1.020978 7.597273 3.388891 3.792083 2.122325 6.220223 7.330585 6.685459 8.638427 8.093207 8.976856 7.344797 3.718919 3.147626 4.322963 2.353694 2.696980 6.122284 4.811420 1.705584 0.000000 4.553821 6.771522 8.644763 3.506688 6.766740 5.887347 8.244154 3.448733 2.171025 3.931453 1.094640 3.437975 2.181681 2.684240 6.619140 6.482992 5.974280 8.530455 8.913229 5.022901 7.429682 8.732533 9.501211 0.000000 4.649785 4.532874 7.830995 6.554507 5.433456 5.051164 6.770828 3.430339 3.921403 2.166382 3.432028 1.095762 2.179157 5.358323 5.786520 6.075660 4.569853 6.742837 7.141407 2.502183 5.077463 8.215478 8.618812 4.346766 0.000000 5.325021 6.412908 9.203457 5.720830 6.940027 6.278993 8.420032 3.934661 3.448330 3.452326 2.174385 2.184512 1.094315 4.649320 7.027175 7.146779 6.027237 8.538302 8.926766 4.356470 6.995843 9.443712 10.050548 2.517184 2.516208 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,12,11,10,14,7,6,9,5,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,10.3,11.1/rA:26OONN1CCCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s2;s3;s3;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1109205 0.3878290 0.2961304 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= 5886 NPrTT= 30220 LenC2= 5379 LenP2D= 18217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.30D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.124326457377 -647.133947267128 -0.009620809751 -647.256770806435 -0.122823539307 -646.813067282697 0.443703523738 -647.292762292258 -0.479695009561 -647.335684282258 -0.042921990000 -647.336024805224 -0.000340522967 -647.336078721957 -0.000053916732 -647.336093977766 -0.000015255809 -647.336098292107 -0.000004314341 -647.336009397363 0.000088894743 -647.336009750545 -0.000000353181 -647.336009717332 0.000000033212 -647.336009761422 -0.000000044090 -647.336009765292 -0.000000003870 -647.336009765541 -0.000000000249 -647.336009765553 -0.000000000012 -647.336009765570 -0.000000000018 -647.336009766 18 6.441349903313e+02 -3.175863143820e+03 1.051737351093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.65D+02 9.81D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.69D+02 3.97D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 1.46D+00 1.23D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 5.97D-04 2.38D-03. 50 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.32D-07 1.03D-04. 5 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.31D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.98D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.231 5.134 157.095 5.229 -3.332 70.582 251.872 11.638 338.629 13.583 -14.504 110.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1100.900S 2017-10-22T20:17:39.000+02:00 -18.79638 -18.77938 -13.99954 -13.99223 -9.97889 -9.96778 -9.95559 -9.94391 -9.94107 -9.93501 -9.92157 -9.91812 -9.91049 -9.90783 -0.97489 -0.94495 -0.82163 -0.81854 -0.78596 -0.71618 -0.69954 -0.67651 -0.62561 -0.58297 -0.56556 -0.53762 -0.50838 -0.48642 -0.46846 -0.45548 -0.43310 -0.42587 -0.41757 -0.40390 -0.39515 -0.38754 -0.36610 -0.35540 -0.34232 -0.33817 -0.32670 -0.30639 -0.29746 -0.29160 -0.28480 -0.27990 -0.27395 -0.24309 -0.22954 -0.20401 -0.19258 -0.06950 -0.03659 0.00082 0.02039 0.03520 0.03977 0.05839 0.09120 0.09756 0.11072 0.11515 0.12159 0.12594 0.12839 0.13333 0.13865 0.15039 0.15485 0.16338 0.17059 0.18636 0.18981 0.20634 0.21869 0.23305 0.24857 0.25288 0.26806 0.27547 0.28029 0.29126 0.29481 0.30302 0.32130 0.32703 0.34362 0.35025 0.35957 0.36322 0.36839 0.37315 0.38612 0.39313 0.39920 0.40625 0.41386 0.42212 0.42433 0.42802 0.44295 0.46182 0.46602 0.47885 0.49342 0.50898 0.52905 0.55745 0.58041 0.59923 0.61018 0.61448 0.62927 0.63871 0.67301 0.68789 0.70463 0.71682 0.73255 0.79899 0.83083 0.85941 0.86619 0.86898 0.89625 0.91309 0.92423 0.93086 0.94543 0.96283 0.98319 1.00206 1.00670 1.03726 1.04957 1.07572 1.08715 1.12364 1.13143 1.14234 1.18714 1.23635 1.25927 1.32902 1.35041 1.37835 1.39421 1.47082 1.66959 1.80475 22.26351 22.45226 22.51670 22.56683 22.57507 22.61594 22.63461 22.66187 22.68394 22.77061 31.43575 31.50151 41.48155 41.56149 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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.259651 -0.478860 -0.592556 -0.035150 -0.010788 -0.339101 -0.421282 0.228733 0.226792 -0.352834 -0.346572 -0.225645 -0.244407 -0.221612 0.213451 0.277317 0.217537 0.222659 0.191387 0.313945 0.345763 0.278068 0.293880 0.256033 0.228682 0.234213 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 O O N N C C C C C C C C C C -0.259651 -0.133097 -0.020609 -0.035150 0.202664 0.155753 -0.007236 0.228733 0.226792 -0.038889 -0.090539 0.003037 -0.010194 -0.221612 0.00000 2.04036075e+00 -1.91104411e+00 -2.64854942e-01 1.57230534e+02 5.13353617e+00 1.57095495e+02 5.22918448e+00 -3.33240971e+00 7.05819379e+01 -10.2794 -7.4608 -0.8263 -0.0005 0.0005 0.0009 23.1286 45.1632 69.8018 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 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 23.0572 45.1468 69.7997 109.1875 125.5607 134.6125 169.9757 202.6748 221.4248 238.2469 262.5251 297.3947 360.7804 391.8641 407.0247 437.8252 481.1382 493.4454 504.0431 566.1062 566.8756 574.9288 598.4574 711.7208 744.8409 768.3311 790.8085 840.0842 876.1579 893.8122 946.5955 954.2506 977.6716 985.5647 1038.8365 1059.0383 1064.2683 1102.5548 1106.3205 1149.9400 1176.9595 1193.4092 1203.6153 1234.0642 1255.2373 1274.9908 1285.7099 1307.9712 1347.6168 1365.6684 1375.6180 1397.9703 1431.2038 1457.1407 1476.0893 1482.3136 1578.3284 1602.4315 1644.3590 2177.1793 2869.8686 2965.9729 3006.1364 3037.9101 3097.8199 3135.5664 3150.3370 3165.9656 3174.6694 3494.9948 3566.9906 3623.8805 4.8335 4.9338 5.1793 4.4719 3.7049 5.3975 3.7352 1.7802 2.2323 2.2832 1.5362 2.3759 3.8988 4.3252 2.7552 5.7012 4.4685 3.7222 2.9134 3.3233 2.1425 4.5450 4.1173 5.3019 4.1327 1.2590 4.9155 2.9143 1.4207 2.0184 1.6590 1.3784 5.3777 1.3439 2.2111 2.1723 2.2287 2.5789 2.8547 1.6805 1.1901 1.8448 1.2704 2.7543 1.1978 1.1889 1.4604 1.2105 1.2876 1.4245 10.5016 1.5478 2.0932 1.1339 1.1126 2.3098 7.0167 6.0508 1.0949 12.6304 1.0719 1.0844 1.0614 1.0890 1.1033 1.0865 1.0905 1.0946 1.1005 1.0455 1.0661 1.0991 0.0015 0.0059 0.0149 0.0314 0.0344 0.0576 0.0636 0.0431 0.0645 0.0764 0.0624 0.1238 0.2990 0.3913 0.2689 0.6439 0.6095 0.5340 0.4361 0.6275 0.4056 0.8851 0.8688 1.5824 1.3509 0.4379 1.8112 1.2118 0.6426 0.9500 0.8759 0.7395 3.0285 0.7691 1.4059 1.4354 1.4873 1.8471 2.0586 1.3093 0.9713 1.5481 1.0843 2.4713 1.1120 1.1387 1.4224 1.2202 1.3777 1.5653 11.7085 1.7822 2.5261 1.4185 1.4283 2.9903 10.2985 9.1542 1.7443 35.2742 5.2015 5.6206 5.6514 5.9216 6.2382 6.2939 6.3768 6.4641 6.5349 7.5240 7.9919 8.5045 2.3669 1.4495 5.2507 0.8476 1.7716 0.0928 0.0912 15.4281 5.2255 2.9717 121.2531 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