Gaussian 09 GINC-KIMIK2024 CBGUSER 000039491 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10300.inp" -scrdir="/scratch/" chk=000039491.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 23 3 4 5 20 21 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 22 1.422 0.9722 1.3946 1.4542 1.4104 1.0187 1.0186 1.5192 1.0993 1.0945 1.3949 1.395 1.0941 1.0944 1.3948 1.0841 1.3949 1.0859 1.3947 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 3 3 4 2 2 20 2 2 2 6 6 12 2 2 7 1 1 1 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 4 5 5 20 21 21 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 22 22 107.3877 117.5227 121.3055 121.1718 109.4275 109.6389 107.4015 110.0093 108.4102 113.531 107.997 112.0762 104.4734 120.0139 119.9892 119.9968 109.4543 107.8379 108.4935 110.1967 112.5653 108.1636 120.0053 123.5932 116.3933 119.9918 122.7072 117.3009 119.9971 120.0541 119.9483 120.0005 120.0389 119.9606 120.0085 120.0008 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 12 12 12 13 13 13 2 2 8 8 2 2 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 14 15 20 21 20 21 6 12 13 6 12 13 7 8 7 8 1 14 15 1 14 15 1 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 22 10 22 9 22 9 22 61.7019 -178.4103 -61.4781 119.8224 -122.6246 -60.0977 57.4553 91.4871 -26.402 -142.0121 -88.5926 153.5183 37.9081 179.918 -0.0639 0.0008 -179.9811 -61.5289 -179.9594 59.2064 56.6157 -61.8149 177.3509 171.1559 52.7254 -68.1088 -179.9656 1.1185 0.0162 -178.8996 179.9765 0.0242 -0.0054 -179.9577 -0.0155 -179.7601 178.9763 -0.7682 -0.006 179.998 179.9488 -0.0472 0.0041 -179.9331 179.7488 -0.1883 0.0067 179.9439 -179.9973 -0.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3928 LenP2D= 13931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.79D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00439 0.00706 0.01087 0.01563 0.02056 0.02143 0.02155 0.02157 0.02159 0.02159 0.02170 0.02184 0.02243 0.03487 0.04406 0.04797 0.05828 0.05977 0.06401 0.09656 0.11570 0.12798 0.14561 0.15546 0.15970 0.15997 0.16003 0.16070 0.16350 0.17503 0.19041 0.21857 0.22010 0.22457 0.23401 0.23567 0.25367 0.30270 0.33751 0.34161 0.34289 0.34399 0.34800 0.35208 0.35263 0.35295 0.35448 0.35827 0.39328 0.40573 0.41892 0.43317 0.44231 0.44599 0.45665 0.46156 0.46664 0.47382 0.48782 0.51516 0.58187 0.71145 RFO step: Lambda=-2.03818768D-07. 1 2 3 0.00123251 0.00000237 0.00000000 0.00000151 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.75983 1.90521 2.71580 2.80241 2.67885 1.95543 1.94562 2.91107 2.10289 2.09060 2.69961 2.69892 2.08596 2.10334 2.66385 2.06556 2.66504 2.06910 2.67192 2.07154 2.67080 2.07167 2.06856 1.79461 2.00939 2.06413 2.11698 1.95381 1.94062 1.93803 1.96447 1.94063 1.87699 1.90099 1.89190 1.88661 2.11803 2.10323 2.06187 1.96279 1.85542 1.94759 1.89965 1.90523 1.89081 2.10233 2.10542 2.07533 2.10528 2.10140 2.07630 2.11477 2.07527 2.09309 2.11172 2.07737 2.09409 2.07032 2.10646 2.10640 0.90593 2.98316 -1.24190 1.93595 -2.16830 -0.76296 1.41597 0.66229 -1.47604 2.74488 -2.93659 1.20826 -0.85400 2.78582 -0.36775 0.11530 -3.03827 -1.21807 3.01394 0.95332 0.94241 -1.10876 3.11381 2.99122 0.94005 -1.12057 3.11513 -0.04174 -0.01476 3.11156 -3.11934 -0.00003 0.01065 3.12997 0.00978 3.14017 -3.11680 0.01359 -0.00140 3.13575 -3.12104 0.01612 -0.00025 3.13703 -3.13053 0.00675 -0.00394 -3.14121 -3.14105 0.00486 0.00005 0.00001 0.00012 0.00010 0.00011 0.00006 0.00003 0.00008 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00008 -0.00003 -0.00007 0.00005 0.00001 -0.00004 0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00008 0.00059 -0.00017 0.00005 0.00003 0.00001 0.00024 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00013 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00054 -0.00042 0.00003 -0.00031 -0.00039 -0.00002 -0.00011 0.00018 0.00003 0.00027 -0.00045 0.00006 0.00006 0.00001 -0.00007 0.00025 0.00009 0.00021 -0.00005 -0.00039 -0.00012 0.00004 0.00005 -0.00009 0.00004 0.00004 -0.00008 0.00003 -0.00005 0.00002 0.00002 -0.00005 0.00003 -0.00005 0.00002 0.00003 -0.00183 -0.00170 -0.00167 -0.00055 -0.00111 0.00156 0.00099 0.00232 0.00191 0.00172 0.00001 -0.00040 -0.00058 -0.00173 -0.00180 0.00066 0.00059 -0.00009 -0.00032 0.00008 0.00027 0.00004 0.00043 0.00024 0.00001 0.00040 -0.00011 -0.00015 -0.00005 -0.00008 0.00007 -0.00009 0.00000 -0.00015 0.00008 0.00003 0.00012 0.00006 0.00001 -0.00001 0.00016 0.00014 -0.00007 -0.00012 -0.00001 -0.00007 0.00002 0.00007 0.00004 0.00010 0.00017 -0.00009 0.00019 0.00008 0.00028 0.00009 0.00002 0.00011 0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00043 -0.00026 -0.00016 -0.00042 0.00016 -0.00005 -0.00012 -0.00014 -0.00007 -0.00011 -0.00023 0.00043 0.00015 0.00001 -0.00008 0.00007 -0.00007 -0.00013 0.00001 0.00010 0.00003 0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00029 0.00028 0.00030 -0.00105 -0.00113 0.00094 0.00087 0.00158 0.00202 0.00195 -0.00041 0.00003 -0.00004 -0.00167 -0.00183 0.00041 0.00025 -0.00123 -0.00108 -0.00125 -0.00158 -0.00143 -0.00159 -0.00129 -0.00114 -0.00130 -0.00022 -0.00038 -0.00006 -0.00022 0.00022 0.00025 0.00007 0.00009 -0.00004 -0.00002 0.00012 0.00013 0.00002 0.00002 0.00000 -0.00001 0.00013 0.00011 0.00011 0.00009 -0.00012 -0.00010 -0.00011 -0.00009 -0.00023 -0.00001 0.00078 -0.00009 0.00033 0.00012 0.00003 0.00035 0.00002 -0.00002 -0.00007 -0.00004 -0.00003 0.00011 0.00005 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00052 -0.00080 -0.00059 -0.00040 -0.00016 -0.00044 -0.00014 -0.00025 0.00012 -0.00008 0.00005 -0.00002 0.00020 0.00007 -0.00008 0.00000 0.00018 -0.00004 0.00022 0.00004 -0.00036 -0.00005 0.00002 0.00005 -0.00007 0.00001 0.00008 -0.00009 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00154 -0.00141 -0.00137 -0.00160 -0.00224 0.00250 0.00186 0.00390 0.00393 0.00367 -0.00040 -0.00037 -0.00063 -0.00341 -0.00363 0.00107 0.00084 -0.00132 -0.00140 -0.00117 -0.00131 -0.00139 -0.00116 -0.00105 -0.00114 -0.00090 -0.00033 -0.00053 -0.00011 -0.00030 0.00029 0.00016 0.00007 -0.00006 0.00004 0.00001 0.00023 0.00020 0.00003 0.00000 0.00016 0.00013 0.00006 -0.00001 0.00010 0.00003 -0.00010 -0.00003 -0.00007 0.00000 2.75959 1.90520 2.71657 2.80231 2.67918 1.95554 1.94565 2.91142 2.10291 2.09058 2.69954 2.69888 2.08593 2.10345 2.66390 2.06557 2.66506 2.06911 2.67191 2.07155 2.67082 2.07168 2.06856 1.79513 2.00858 2.06354 2.11658 1.95365 1.94018 1.93788 1.96422 1.94074 1.87691 1.90104 1.89188 1.88682 2.11810 2.10315 2.06187 1.96297 1.85538 1.94781 1.89969 1.90487 1.89077 2.10235 2.10548 2.07526 2.10528 2.10147 2.07621 2.11476 2.07523 2.09314 2.11171 2.07733 2.09414 2.07030 2.10646 2.10641 0.90439 2.98175 -1.24327 1.93435 -2.17054 -0.76046 1.41783 0.66619 -1.47211 2.74855 -2.93699 1.20790 -0.85463 2.78241 -0.37139 0.11637 -3.03743 -1.21939 3.01253 0.95215 0.94111 -1.11015 3.11265 2.99017 0.93891 -1.12147 3.11480 -0.04226 -0.01487 3.11126 -3.11905 0.00013 0.01072 3.12991 0.00982 3.14017 -3.11657 0.01378 -0.00137 3.13576 -3.12087 0.01626 -0.00019 3.13702 -3.13043 0.00678 -0.00403 -3.14124 -3.14112 0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000029 0.004797 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.007101e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 23 3 4 5 20 21 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 22 1.4604 1.0082 1.4371 1.483 1.4176 1.0348 1.0296 1.5405 1.1128 1.1063 1.4286 1.4282 1.1038 1.113 1.4096 1.093 1.4103 1.0949 1.4139 1.0962 1.4133 1.0963 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 3 3 4 2 2 20 2 2 2 6 6 12 2 2 7 1 1 1 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 4 5 5 20 21 21 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 22 22 102.8235 115.1295 118.266 121.2938 111.9448 111.1894 111.0407 112.5559 111.1896 107.5438 108.9186 108.3977 108.095 121.354 120.5061 118.1365 112.4596 106.3077 111.5887 108.8419 109.1615 108.3357 120.4549 120.6319 118.9076 120.6234 120.4013 118.9632 121.1675 118.9044 119.9251 120.9924 119.0246 119.9825 118.6206 120.6913 120.6877 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 23 23 23 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 12 12 12 13 13 13 2 2 8 8 2 2 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 14 15 20 21 20 21 6 12 13 6 12 13 7 8 7 8 1 14 15 1 14 15 1 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 22 10 22 9 22 9 51.9062 170.9224 -71.1557 110.922 -124.2346 -43.7144 81.1289 37.9467 -84.5709 157.27 -168.254 69.2284 -48.9307 159.6155 -21.0707 6.6061 -174.0801 -69.7905 172.6859 54.6213 53.9964 -63.5272 178.4082 171.3843 53.8608 -64.2039 178.4838 -2.3913 -0.8457 178.2792 -178.7251 -0.0015 0.6103 179.3339 0.5601 179.9184 -178.5797 0.7785 -0.0805 179.6655 -178.8222 0.9238 -0.0142 179.7384 -179.3659 0.3867 -0.2255 -179.9781 -179.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849645 0.000000 3.043708 1.394562 0.000000 2.401929 1.454233 2.435958 0.000000 3.882217 1.410404 2.445003 2.495458 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0.09334 0.11152 -0.12778 0.20790 0.73958 -0.78594 -0.08209 -0.07527 0.08978 0.05473 -0.30017 -0.03701 -0.00252 0.11642 -0.02501 0.11921 -0.59752 -0.00086 0.00555 0.00018 0.00419 0.00909 -0.00037 0.00076 -0.00040 0.00234 0.00243 -0.01968 0.00111 -0.00027 -0.00023 -0.00016 0.00117 -0.00040 -0.00016 -0.00003 0.00009 0.00011 -0.00009 0.00684 -0.00788 -0.00635 0.01421 0.01073 0.00553 -0.02735 -0.04895 0.00240 0.03468 0.01876 0.06887 0.01554 0.11158 0.02036 -0.00968 0.03515 0.00694 -0.01894 -0.07166 -0.02050 0.03731 -0.00254 -0.01072 -0.07507 -0.05919 0.00919 0.00149 -0.00069 0.01293 -0.00968 -0.02713 -0.70915 -0.45424 -0.54706 0.01947 -0.21009 -0.15852 0.20370 -0.04260 0.05871 -0.08797 -0.43758 0.84121 0.24186 0.12277 -0.79823 0.19225 0.05700 -0.42906 -0.07280 0.11045 0.09817 -0.24878 -0.18821 -0.46019 -0.08821 -0.38482 0.04149 -0.40326 0.13261 0.00136 0.01706 -0.05325 0.06723 -0.05888 -0.05243 -0.07185 -0.20083 -0.18740 -0.10658 -0.13839 0.19664 0.25424 0.07087 -0.39344 0.16594 -0.27757 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85955 0.94422 0.89075 1.14291 1.07276 1.25161 0.40418 0.27258 0.44682 1.15903 0.83124 0.80441 0.70997 0.96427 0.89035 1.24289 0.15363 0.05833 0.43128 1.15942 0.83093 0.85493 0.77733 1.22543 0.83737 0.98178 0.52913 0.11884 0.18526 1.17426 0.81421 0.73650 0.61177 0.88214 0.87714 0.90796 0.13964 0.12644 0.12148 1.17437 0.81403 0.77155 0.24766 0.83561 0.95108 0.81020 -0.07953 -0.17166 0.15864 1.17434 0.81426 0.74892 0.56859 0.90599 0.84138 0.87304 0.18381 0.10047 0.11966 1.17426 0.81411 0.74831 0.49734 0.93148 0.91463 0.81878 0.08340 0.11243 0.26238 1.17426 0.81412 0.74440 0.50218 0.91685 0.92392 0.82319 0.12157 0.16408 0.26978 1.17439 0.81408 0.75571 0.52175 0.91707 0.93905 0.76444 0.00963 0.13202 0.22322 1.17440 0.81411 0.75733 0.50819 0.92021 0.93171 0.76702 0.05253 0.06834 0.23081 1.17434 0.81418 0.75167 0.50683 0.93159 0.90960 0.79756 0.15728 -0.01597 0.23602 0.51088 0.22715 0.51811 0.27343 0.52063 0.26430 0.52230 0.26628 0.52129 0.24174 0.51999 0.25384 0.52103 0.24958 0.52098 0.25047 0.50795 0.20730 0.51190 0.21493 0.52048 0.24823 0.49927 0.15997 -2.0368 0.5019 -0.5684 2.1734 -78.3420 -55.9468 -67.9702 -2.0829 -5.2493 3.7686 -10.9224 11.4729 -0.5505 -2.0829 -5.2493 3.7686 -87.0057 8.5132 -2.6707 -5.4028 -11.1693 -12.2388 2.9185 5.5533 0.1402 5.0874 -1999.3374 -486.2068 -205.9213 -20.8681 -103.1289 4.7968 2.0722 3.5873 -3.8527 -372.1538 -369.4685 -120.8326 26.8863 5.6044 8.8586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087776 0.000000 2.737941 1.437138 0.000000 2.494974 1.482970 2.464687 0.000000 4.463699 1.417589 2.450405 2.528374 0.000000 1.460437 2.514923 2.828821 1.540473 3.842260 0.000000 5.270811 2.481498 3.749601 2.935084 1.428575 4.433859 0.000000 5.387282 2.470797 2.860036 3.834958 1.428207 4.978612 2.450490 0.000000 6.648491 3.765826 4.896686 4.344387 2.463606 5.840308 1.409650 2.816980 0.000000 6.741260 3.760767 4.260867 4.993235 2.465899 6.262279 2.820678 1.410277 2.431275 0.000000 7.300691 4.283000 5.121637 5.216743 2.865606 6.642408 2.459542 2.457448 1.413921 1.413327 0.000000 2.703157 2.151863 2.956604 1.112802 2.919738 2.173243 3.092906 4.212969 4.428546 5.266383 5.373131 0.000000 3.422835 2.100517 3.350589 1.106298 2.723567 2.161642 2.688990 4.111581 4.036701 5.090617 5.079007 1.796374 0.000000 2.063172 3.447522 3.905201 2.165609 4.659043 1.103841 4.991206 5.905446 6.385947 7.119330 7.342070 2.513279 2.438223 0.000000 2.137272 2.727193 2.966492 2.176579 4.023127 1.113041 4.725884 5.023803 6.083364 6.318157 6.785419 3.092529 2.516282 1.797312 0.000000 5.047184 2.736829 4.116836 2.591808 2.196998 4.075021 1.093045 3.450947 2.161367 3.913250 3.438253 2.624296 2.099248 4.410059 4.484396 0.000000 5.263552 2.716067 2.543066 4.191765 2.195753 5.069287 3.451406 1.094920 3.911571 2.164076 3.438885 4.642415 4.647539 6.095943 5.015516 4.372292 0.000000 7.365905 4.642487 5.860524 4.968803 3.449021 6.473562 2.163933 3.913117 1.096212 3.428832 2.178830 4.950711 4.501552 6.872123 6.765967 2.467914 5.007769 0.000000 7.515232 4.634416 4.893663 5.958506 3.451510 7.142201 3.916907 2.165864 3.429396 1.096282 2.178971 6.247679 6.117470 8.055867 7.137178 5.009511 2.472438 4.342207 0.000000 3.314015 2.060973 1.034768 3.108749 2.640760 3.641738 3.919081 2.752954 4.910089 4.048625 4.982102 3.289481 4.032543 4.660134 3.941142 4.402722 2.362896 5.895840 4.582422 0.000000 3.319922 2.048178 1.029577 3.181707 2.874742 3.344466 4.254808 2.958554 5.298260 4.337408 5.351755 3.863801 3.907545 4.447280 3.134254 4.728732 2.372465 6.311179 4.824953 1.701698 0.000000 8.389531 5.377614 6.188283 6.284988 3.960239 7.724596 3.451593 3.450192 2.185716 2.185141 1.094634 6.401190 6.094917 8.398644 7.860026 4.338761 4.340544 2.519523 2.519851 5.998123 6.384605 0.000000 1.008193 2.607103 1.877777 2.536037 3.943922 1.950109 4.956573 4.667981 6.271671 6.048719 6.752738 2.818848 3.569908 2.849963 2.400836 4.943328 4.416877 7.094305 6.740192 2.398036 2.458787 7.836634 0.000000 2.9997766 0.5663495 0.4881589 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3890 LenP2D= 13662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.68D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.842242721298 -495.892894011030 -0.050651289732 -496.038825469916 -0.145931458887 -496.051666247154 -0.012840777238 -496.059724183602 -0.008057936448 -496.060748288890 -0.001024105288 -496.060761409866 -0.000013120977 -496.060763742791 -0.000002332925 -496.060766021517 -0.000002278726 -496.060765993620 0.000000027896 -496.060766196287 -0.000000202667 -496.060766240236 -0.000000043949 -496.060766245295 -0.000000005060 -496.060766245370 -0.000000000075 -496.060766245392 -0.000000000022 -496.060766245 15 4.943731397920e+02 -2.383470127975e+03 7.795042761306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01334933e-01 1.97465321e-01 -2.23629399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028172205 0.004133090 0.013441680 -0.012234082 -0.019811216 -0.005979049 0.001789080 0.010148146 -0.001621360 0.009627571 0.001494481 -0.007672047 0.030892240 0.007407810 -0.006816525 -0.002198670 -0.015750254 -0.006280214 -0.008523318 -0.024490211 -0.000899664 -0.011189151 0.017967853 0.006223626 -0.000200643 -0.004178603 -0.001054454 -0.004011794 0.003213491 0.001548306 -0.019070272 -0.003041888 0.003682311 0.002661823 0.005228658 0.001463263 -0.008247613 -0.004083795 -0.002627153 0.006211208 -0.003437042 -0.000333265 -0.010942308 -0.008028757 0.000805082 0.007114022 -0.000807512 -0.001887068 0.004919702 0.004678573 -0.000531825 -0.001332580 -0.006179504 -0.000856908 -0.003664040 0.005082089 0.001785935 -0.001143962 0.011646469 -0.012244057 0.002941794 0.007385284 0.013587693 -0.006294872 -0.001350054 0.001300637 -0.005276340 0.012772892 0.004965057 0.030892240 0.009414137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.081835338001 -496.081858783863 -0.000023445862 -496.081858818409 -0.000000034546 -496.081858945107 -0.000000126697 -496.081858991011 -0.000000045904 -496.081858995857 -0.000000004846 -496.081858996064 -0.000000000207 -496.081858996079 -0.000000000015 -496.081858996080 -0.000000000001 -496.081858996 9 4.935987854690e+02 -2.349576247506e+03 7.630865865146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.724522 -14.051698 -14.044711 -9.952002 -9.935678 -9.934194 -9.908511 -9.907527 -9.906721 -9.904587 -9.899011 -0.927953 -0.895034 -0.784649 -0.752321 -0.689842 -0.675263 -0.634926 -0.568847 -0.549066 -0.532074 -0.496316 -0.485091 -0.447563 -0.438268 -0.425573 -0.402143 -0.392538 -0.380294 -0.372496 -0.355023 -0.347851 -0.328066 -0.318690 -0.302282 -0.280036 -0.259824 -0.228540 -0.225990 -0.194774 -0.177267 -0.039678 -0.026735 0.030033 0.072485 0.090572 0.094420 0.103501 0.110128 0.111064 0.125970 0.130439 0.133349 0.141565 0.160302 0.168877 0.178387 0.187829 0.196770 0.214813 0.216816 0.221473 0.247501 0.261760 0.276611 0.278833 0.299262 0.302566 0.323692 0.329387 0.338640 0.351861 0.356292 0.362028 0.372674 0.385340 0.396868 0.404922 0.407828 0.422353 0.428108 0.434679 0.438355 0.463232 0.475637 0.503976 0.552023 0.566141 0.595983 0.616363 0.625174 0.635839 0.648964 0.655542 0.671204 0.703509 0.730357 0.752052 0.834111 0.866283 0.891902 0.908323 0.917775 0.934345 0.949798 0.962913 0.969283 0.995437 1.010769 1.040114 1.055691 1.096435 1.115828 1.139367 1.148596 1.199377 1.269537 1.292494 1.308907 1.359988 1.478327 1.543698 1.683175 22.283639 22.506885 22.554271 22.554785 22.612890 22.634902 22.679266 22.770009 31.407743 31.527832 41.527362 29.118610 22.048458 22.050059 15.956995 15.959581 15.957821 15.956179 15.955931 15.955290 15.955058 15.956189 1.926255 2.483852 1.669572 1.697779 1.639717 1.616932 1.720754 1.517741 1.532997 1.547902 1.234393 1.288177 1.350112 1.248101 1.512080 1.236736 1.467523 1.294134 1.306919 1.271913 1.387963 1.038102 1.405327 1.387128 1.848388 1.282976 1.585772 1.662557 2.216518 1.550899 1.357303 1.538759 1.594966 1.841841 1.439910 1.711759 1.535517 1.341512 1.482877 1.257009 1.307125 1.346999 1.167695 1.327031 1.390215 1.493927 1.581462 1.499613 1.575922 1.214519 1.415923 1.382899 1.336526 1.410044 1.538794 1.453280 1.372692 1.675248 1.670720 1.374140 1.862067 1.830136 1.544542 1.792791 1.958496 1.902283 2.012794 1.694248 1.979375 1.796427 1.746280 2.306007 1.868633 1.658702 2.369005 2.475840 1.882665 2.222135 2.765027 2.409283 2.410317 1.991145 1.988679 2.243802 2.743032 2.760058 2.484091 2.591295 2.897155 2.982656 2.911625 2.905731 2.957590 2.798160 2.808323 2.841592 2.950815 2.979351 2.837774 2.944107 2.666210 2.678272 2.691134 2.721523 2.708275 2.845071 2.781456 2.713061 3.213483 3.031924 3.986293 4.824265 57.410909 57.409761 57.408658 57.406126 57.380752 57.391079 57.396516 57.380789 80.074789 80.065354 105.851181 4.935987854690D+02 PT2757.300S Mon May 8 01:30:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C H H H H H H H H H H H H -0.417656 -0.245400 -0.500410 -0.391536 0.488033 -0.330471 -0.357113 -0.454347 -0.251350 -0.224628 -0.263107 0.261968 0.208456 0.215069 0.211423 0.236974 0.226175 0.229388 0.228552 0.284755 0.273171 0.231288 0.340765 0.00000 -9.93419 -9.90851 -9.90753 -9.90672 -9.90459 -9.89901 -0.92795 -0.89503 -0.78465 -0.75232 -0.68984 -0.67526 -0.63493 -0.56885 -0.54907 -0.53207 -0.49632 -0.48509 -0.44756 -0.43827 -0.42557 -0.40214 -0.39254 -0.38029 -0.37250 -0.35502 -0.34785 -0.32807 -0.31869 -0.30228 -0.28004 -0.25982 -0.22854 -0.22599 -0.19477 -0.17727 -0.03968 -0.02674 0.03003 0.07248 0.09057 0.09442 0.10350 0.11013 0.11106 0.12597 0.13044 0.13335 0.14157 0.16030 0.16888 0.17839 0.18783 0.19677 0.21481 0.21682 0.22147 0.24750 0.26176 0.27661 0.27883 0.29926 0.30257 0.32369 0.32939 0.33864 0.35186 0.35629 0.36203 0.37267 0.38534 0.39687 0.40492 0.40783 0.42235 0.42811 0.43468 0.43836 0.46323 0.47564 0.50398 0.55202 0.56614 0.59598 0.61636 0.62517 0.63584 0.64896 0.65554 0.67120 0.70351 0.73036 0.75205 0.83411 0.86628 0.89190 0.90832 0.91777 0.93435 0.94980 0.96291 0.96928 0.99544 1.01077 1.04011 1.05569 1.09644 1.11583 1.13937 1.14860 1.19938 1.26954 1.29249 1.30891 1.35999 1.47833 1.54370 1.68317 22.28364 22.50688 22.55427 22.55479 22.61289 22.63490 22.67927 22.77001 31.40774 31.52783 41.52736 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 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 -18.72452 -14.05170 -14.04471 -9.95200 -9.93568 -9.93419 -9.90851 -9.90753 -9.90672 -9.90459 -9.89901 -0.92795 -0.89503 -0.78465 -0.75232 -0.68984 -0.67526 -0.63493 -0.56885 -0.54907 -0.53207 -0.49632 -0.48509 -0.44756 -0.43827 -0.42557 -0.40214 -0.39254 -0.38029 -0.37250 -0.35502 -0.34785 -0.32807 -0.31869 -0.30228 -0.28004 -0.25982 -0.22854 -0.22599 -0.19477 -0.17727 -0.03968 -0.02674 0.03003 0.07248 0.09057 0.09442 0.10350 0.11013 0.11106 0.12597 0.13044 0.13335 0.14157 0.16030 0.16888 0.17839 0.18783 0.19677 0.21481 0.21682 0.22147 0.24750 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5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.52554 0.93293 0.88547 0.79668 0.15034 0.01604 0.21948 0.51012 0.25934 0.51361 0.28007 0.51586 0.27270 0.51260 0.30777 0.51774 0.24704 0.51685 0.26196 0.51637 0.26104 0.51644 0.26176 0.49413 0.20025 0.49715 0.18691 0.51577 0.25554 0.46507 0.15616 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 O N N C C C C C C C C H H H H H H H H H H H H -0.453792 -0.163597 -0.615859 -0.360238 0.435025 -0.333495 -0.363125 -0.404412 -0.224257 -0.207597 -0.266404 0.230538 0.206319 0.211447 0.179634 0.235222 0.221190 0.222592 0.221802 0.305614 0.315943 0.228682 0.378769 0.00000 -9.49534582e-01 2.49690089e-01 3.41103285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4135 0.6346 0.8670 2.6418 -82.5558 -55.1005 -68.3167 -2.5057 4.4939 4.2095 -13.8981 13.5572 0.3409 -2.5057 4.4939 4.2095 -125.6235 11.1900 8.3173 5.8032 -15.2245 16.4886 6.0776 3.9432 2.0591 -3.7971 -2695.0371 -424.3191 -143.2988 -75.5784 62.9775 12.8037 -34.6362 -7.1600 -50.5551 -419.1011 -442.0155 -94.6294 7.8643 -1.8844 5.4662 0 -496.081859 5.523E-9 4.785E-5 -10.3329177,10.0794507,0.253467,-1.8629411,3.3410835,3.1296777 C01 [X(C8H12N2O1)] -0.9495346 0.2496901 0.3411033 @ 0.000033994 0.000000019 -0.000031160 0.000078470 -0.000064773 0.000255525 0.000022448 0.000035305 -0.000073883 -0.000036222 -0.000091291 -0.000082860 -0.000154699 -0.000016804 -0.000082438 0.000038026 -0.000011970 0.000028618 0.000059380 0.000011299 0.000017966 0.000073305 -0.000017568 0.000004570 -0.000032230 -0.000023553 -0.000006133 -0.000033375 0.000017580 0.000009000 0.000010912 -0.000003353 0.000008749 0.000013346 0.000005052 -0.000014220 -0.000028882 0.000009844 -0.000011691 0.000005487 0.000013232 0.000008162 0.000000953 0.000006823 -0.000009778 -0.000007087 0.000003466 -0.000009641 -0.000010954 0.000010813 -0.000003967 -0.000000992 -0.000002250 0.000008632 -0.000001691 -0.000002884 -0.000002061 -0.000012633 0.000064856 -0.000022272 -0.000018749 0.000038820 0.000009927 -0.000006607 -0.000004507 0.000009800 0.000007803 0.000021846 -0.000010844 140.09839999999997 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000039491 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4617.inp" -scrdir="/scratch/" chk=000039491-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 000039491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000220 0.000067 0.038292 0.011954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.030726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.8090282571 134 312 134 41 41 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 23 23 23 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 0 140.09839999999997 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087775 0.000000 2.737942 1.437137 0.000000 2.494974 1.482970 2.464687 0.000000 4.463700 1.417590 2.450405 2.528375 0.000000 1.460437 2.514923 2.828821 1.540473 3.842261 0.000000 5.270811 2.481499 3.749601 2.935084 1.428575 4.433860 0.000000 5.387282 2.470797 2.860036 3.834958 1.428206 4.978612 2.450489 0.000000 6.648491 3.765826 4.896685 4.344387 2.463605 5.840308 1.409649 2.816979 0.000000 6.741260 3.760767 4.260866 4.993235 2.465898 6.262278 2.820677 1.410276 2.431275 0.000000 7.300691 4.283001 5.121636 5.216744 2.865605 6.642409 2.459541 2.457448 1.413921 1.413327 0.000000 2.703158 2.151863 2.956603 1.112802 2.919738 2.173243 3.092906 4.212968 4.428546 5.266383 5.373130 0.000000 3.422836 2.100517 3.350589 1.106298 2.723566 2.161642 2.688990 4.111581 4.036701 5.090616 5.079007 1.796374 0.000000 2.063173 3.447522 3.905202 2.165609 4.659044 1.103841 4.991207 5.905446 6.385947 7.119330 7.342070 2.513279 2.438224 0.000000 2.137272 2.727193 2.966493 2.176579 4.023128 1.113041 4.725885 5.023804 6.083364 6.318157 6.785420 3.092529 2.516282 1.797312 0.000000 5.047183 2.736830 4.116835 2.591808 2.196998 4.075021 1.093045 3.450947 2.161368 3.913250 3.438254 2.624295 2.099248 4.410059 4.484396 0.000000 5.263552 2.716067 2.543066 4.191765 2.195752 5.069286 3.451406 1.094921 3.911571 2.164076 3.438884 4.642414 4.647538 6.095943 5.015516 4.372292 0.000000 7.365905 4.642487 5.860524 4.968803 3.449020 6.473561 2.163933 3.913116 1.096213 3.428833 2.178831 4.950710 4.501551 6.872122 6.765966 2.467914 5.007769 0.000000 7.515232 4.634416 4.893662 5.958506 3.451510 7.142201 3.916907 2.165864 3.429395 1.096282 2.178970 6.247679 6.117469 8.055868 7.137179 5.009511 2.472438 4.342207 0.000000 3.314014 2.060972 1.034768 3.108749 2.640760 3.641738 3.919081 2.752954 4.910089 4.048625 4.982102 3.289480 4.032542 4.660134 3.941142 4.402722 2.362896 5.895839 4.582423 0.000000 3.319922 2.048178 1.029577 3.181707 2.874742 3.344466 4.254809 2.958554 5.298261 4.337408 5.351755 3.863801 3.907545 4.447280 3.134254 4.728732 2.372466 6.311180 4.824954 1.701699 0.000000 8.389532 5.377615 6.188283 6.284988 3.960239 7.724596 3.451593 3.450192 2.185716 2.185141 1.094634 6.401190 6.094916 8.398644 7.860026 4.338761 4.340545 2.519524 2.519851 5.998123 6.384606 0.000000 1.008193 2.607102 1.877777 2.536037 3.943922 1.950108 4.956573 4.667981 6.271671 6.048719 6.752737 2.818848 3.569908 2.849964 2.400836 4.943327 4.416876 7.094305 6.740192 2.398035 2.458786 7.836634 0.000000 C8H12N2O 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 0 140.09839999999997 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s5;s5;s7;s8;s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.9997769 0.5663496 0.4881589 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= 4095 NPrTT= 20770 LenC2= 3890 LenP2D= 13662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.68D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.881100851277 -495.915328680965 -0.034227829688 -496.054833417415 -0.139504736450 -496.071445169767 -0.016611752352 -496.080594765419 -0.009149595652 -496.081853506581 -0.001258741162 -496.081869730363 -0.000016223782 -496.081874298316 -0.000004567953 -496.081875190876 -0.000000892560 -496.081875367874 -0.000000176998 -496.081875393304 -0.000000025430 -496.081875516434 -0.000000123130 -496.081875521220 -0.000000004785 -496.081875521256 -0.000000000036 -496.081875521257 -0.000000000001 -496.081875521252 0.000000000006 -496.081875521 16 4.935987295913e+02 -2.349576286181e+03 7.630866528111e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.83D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.63D+01 1.47D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 3.21D-01 1.20D-01. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.05D-04 8.82D-04. 37 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 1.41D-08 1.66D-05. 4 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 1.58D-12 1.23D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 4.89D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.009 0.563 106.881 1.823 1.730 57.505 259.937 5.049 210.343 4.074 5.752 90.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT752.700S Mon May 8 01:33:27 2017 -18.72453 -14.05170 -14.04470 -9.95200 -9.93568 -9.93420 -9.90851 -9.90753 -9.90672 -9.90458 -9.89901 -0.92795 -0.89504 -0.78465 -0.75232 -0.68984 -0.67526 -0.63492 -0.56885 -0.54907 -0.53207 -0.49632 -0.48509 -0.44756 -0.43827 -0.42557 -0.40214 -0.39254 -0.38029 -0.37250 -0.35503 -0.34785 -0.32806 -0.31869 -0.30228 -0.28003 -0.25982 -0.22854 -0.22599 -0.19478 -0.17727 -0.03968 -0.02673 0.03003 0.07249 0.09057 0.09442 0.10350 0.11013 0.11107 0.12597 0.13044 0.13335 0.14157 0.16031 0.16888 0.17838 0.18783 0.19678 0.21481 0.21683 0.22147 0.24751 0.26177 0.27663 0.27884 0.29929 0.30257 0.32372 0.32938 0.33864 0.35184 0.35629 0.36203 0.37268 0.38535 0.39687 0.40492 0.40783 0.42236 0.42810 0.43469 0.43836 0.46323 0.47566 0.50397 0.55203 0.56615 0.59599 0.61635 0.62517 0.63584 0.64899 0.65554 0.67121 0.70352 0.73036 0.75203 0.83411 0.86629 0.89190 0.90833 0.91777 0.93433 0.94981 0.96292 0.96928 0.99543 1.01080 1.04013 1.05571 1.09644 1.11583 1.13937 1.14860 1.19937 1.26955 1.29251 1.30891 1.35999 1.47835 1.54369 1.68319 22.28364 22.50689 22.55427 22.55479 22.61289 22.63490 22.67927 22.77001 31.40775 31.52783 41.52735 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 O N N C C C C C C C C H H H H H H H H H H H H -0.453765 -0.163768 -0.615774 -0.360012 0.435048 -0.333653 -0.363172 -0.404374 -0.224281 -0.207598 -0.266393 0.230500 0.206296 0.211448 0.179670 0.235222 0.221205 0.222605 0.221807 0.305594 0.315939 0.228680 0.378776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.074990 -0.163768 0.005759 0.076783 0.435048 0.057466 -0.127949 -0.183169 -0.001676 0.014209 -0.037713 0.00000 -9.44097654e-01 3.43604677e-01 2.66259939e-01 1.50009428e+02 5.62872535e-01 1.06880738e+02 1.82347322e+00 1.72980718e+00 5.75051573e+01 -14.5464 -0.0002 -0.0002 0.0002 6.5137 14.6960 49.7862 73.6908 129.2433 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 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 49.7199 73.6551 129.2227 163.9664 197.3823 259.2324 296.7295 357.2499 402.0423 422.3287 428.9483 463.5277 512.8707 589.1830 613.5473 691.2503 711.7633 756.4895 792.7223 816.2326 846.7184 871.2516 879.1781 940.0545 957.9954 968.9136 979.0184 979.6790 1032.1512 1053.8660 1076.2911 1090.7233 1172.5917 1184.8193 1198.7642 1217.4112 1243.1829 1253.9092 1323.2075 1326.8342 1348.6776 1357.3120 1387.5946 1427.6854 1446.0817 1459.4310 1464.2862 1489.2291 1581.3120 1616.7165 1657.1960 2932.1565 2944.5342 3033.0927 3062.4549 3124.3897 3131.8761 3148.5920 3163.1143 3175.0650 3257.7674 3339.6968 3469.8744 5.2346 3.2532 3.6089 4.1804 2.9522 4.5657 2.7064 3.5327 1.6985 1.5857 3.3571 3.5287 2.8207 3.0004 6.3542 1.9002 4.0046 1.8522 1.2581 1.2589 1.2628 1.8703 2.1626 2.9352 1.3855 2.5892 3.6487 1.3378 2.1358 2.7143 2.1040 1.6419 1.0676 1.4345 1.1227 1.4074 1.2540 1.6549 2.5052 1.3610 1.3531 1.3920 4.8246 1.1939 2.3669 1.1437 1.0875 2.3064 6.0766 5.6491 1.0968 1.0691 1.0654 1.0950 1.0934 1.0846 1.0882 1.0929 1.0960 1.0975 1.0641 1.0457 1.0957 0.0076 0.0104 0.0355 0.0662 0.0678 0.1808 0.1404 0.2656 0.1618 0.1666 0.3639 0.4467 0.4371 0.6137 1.4093 0.5350 1.1953 0.6245 0.4658 0.4942 0.5334 0.8365 0.9849 1.5283 0.7492 1.4321 2.0605 0.7565 1.3406 1.7762 1.4360 1.1509 0.8649 1.1865 0.9505 1.2290 1.1419 1.5330 2.5843 1.4117 1.4500 1.5109 5.4731 1.4338 2.9162 1.4353 1.3738 3.0137 8.9525 8.6995 1.7748 5.4153 5.4426 5.9354 6.0421 6.2381 6.2890 6.3836 6.4608 6.5185 6.6538 6.8715 7.7723 4.2196 0.6459 24.9313 3.1696 7.2550 8.8658 3.6737 2.7083 4.4842 6.3858 0.6622 11.1475 18.2345 6.5679 0.3536 40.4022 19.3216 93.6213 38.0714 10.2149 228.7002 2.2848 16.1980 5.7017 1.1612 50.7111 51.6227 3.7194 10.3269 67.4374 5.1374 6.1889 1.3544 14.1230 2.6133 32.0691 24.9372 15.0517 53.1254 0.6481 26.4841 3.5695 11.7656 118.1877 6.6182 71.5705 6.7131 90.6782 7.1877 122.2905 13.8403 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