Gaussian 09 GINC-KIMIK2021 CBGUSER 000200089 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 106.06230000000001 1 1 AuxInfo=1/0/N:7,5,6,8,4,3,2,1/CRV:3.3,4.3,6.2/rA:16ONN2NCC3CC3HHHHHHHH/rB:;s1s2;;s2;s2;s5;s1s4s6;s5;s5;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2371.inp" -scrdir="/scratch/" chk=000200089.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 000200089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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 1 1 2 2 2 4 4 4 5 5 5 6 6 7 7 7 3 8 3 5 6 8 15 16 7 9 10 8 11 12 13 14 1.3741 1.4297 1.3074 1.5 1.3946 1.3381 1.0191 1.0199 1.5148 1.1238 1.1208 1.409 1.0836 1.0994 1.1075 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 1 8 8 15 2 2 2 7 7 9 2 2 8 5 5 5 12 12 13 1 1 4 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 5 6 6 2 15 16 16 7 9 10 9 10 10 8 11 11 12 13 14 13 14 14 4 6 6 107.2652 122.3441 111.6541 125.9964 109.1712 121.2411 121.4821 117.2762 110.0591 108.9803 107.8312 111.0154 111.7785 107.0539 105.4964 124.9059 129.5977 113.7074 110.1886 113.1723 105.9915 107.6305 105.5944 116.7786 106.4128 136.8085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 5 6 3 3 3 6 6 6 3 3 5 5 15 15 16 16 2 2 2 9 9 9 10 10 10 2 2 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 3 8 8 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 2 4 6 1 1 7 9 10 7 9 10 8 11 8 11 1 6 1 6 12 13 14 12 13 14 12 13 14 1 4 1 4 -0.1655 -179.9456 0.1073 179.3666 0.1622 -106.4148 15.5444 131.4199 72.6713 -165.3695 -49.494 -0.09 179.8 -179.2592 0.6308 -179.7438 0.1821 -0.0445 179.8814 -60.7453 -179.5646 62.4695 178.5113 59.6919 -58.2739 59.0519 -59.7675 -177.7333 -0.0148 -179.9457 -179.8977 0.1713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2017 LenP2D= 7493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.41D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00560 0.01307 0.01876 0.02044 0.02495 0.02509 0.03099 0.04264 0.04483 0.05227 0.05421 0.05961 0.09983 0.11801 0.12747 0.14525 0.15995 0.16025 0.16047 0.16340 0.16540 0.21982 0.24255 0.24989 0.29099 0.31005 0.31755 0.32871 0.33216 0.33481 0.33708 0.35476 0.35681 0.37261 0.40286 0.44384 0.44573 0.48038 0.52281 0.57496 0.58765 RFO step: Lambda=-4.93312259D-08. 1 2 3 0.00147914 0.00000124 0.00000000 0.00000100 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.74886 2.65128 2.55952 2.83984 2.60116 2.53965 1.92784 1.93197 2.90650 2.08268 2.08520 2.66467 2.04946 2.08506 2.08462 2.08323 1.90826 2.04541 2.01077 2.22684 1.79221 2.11502 2.10312 2.06504 1.95087 1.84343 1.86171 1.94963 1.95582 1.89664 1.83944 2.15509 2.28863 1.96312 1.88564 1.94669 1.87733 1.90481 1.88320 2.06334 1.87409 2.34575 0.00220 3.13596 -0.00374 3.12321 0.00022 -1.95431 0.16948 2.18551 1.16604 -2.99336 -0.97732 -0.00249 -3.13727 -3.12320 0.02521 3.14031 -0.00380 -0.00306 3.13601 -1.09376 3.12002 1.05309 3.12808 1.05867 -1.00826 0.99505 -1.07435 -3.14128 0.00371 -3.13556 3.13775 -0.00151 -0.00003 0.00001 0.00012 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00023 -0.00004 0.00014 0.00011 -0.00002 0.00003 -0.00001 0.00000 0.00005 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00013 -0.00005 0.00018 -0.00003 0.00005 -0.00010 0.00005 0.00001 0.00004 0.00002 -0.00005 -0.00009 0.00008 0.00008 -0.00017 0.00009 -0.00002 -0.00008 -0.00005 0.00001 0.00007 0.00007 -0.00007 0.00001 0.00006 -0.00002 0.00010 0.00015 0.00014 -0.00013 -0.00197 -0.00200 -0.00188 -0.00166 -0.00169 -0.00157 0.00023 0.00006 -0.00007 -0.00024 0.00003 -0.00005 0.00008 0.00001 -0.00028 -0.00023 -0.00024 -0.00030 -0.00025 -0.00026 -0.00030 -0.00025 -0.00026 -0.00022 -0.00015 -0.00003 0.00003 -0.00017 0.00009 0.00010 -0.00015 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00007 -0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00008 -0.00002 0.00010 0.00003 0.00006 -0.00008 0.00002 -0.00004 -0.00010 0.00008 0.00000 0.00000 0.00005 -0.00002 0.00006 -0.00004 0.00001 0.00003 0.00007 -0.00006 0.00000 -0.00006 -0.00011 0.00004 0.00007 -0.00009 0.00006 0.00009 0.00018 0.00005 -0.00099 -0.00107 -0.00102 -0.00084 -0.00092 -0.00087 0.00000 -0.00001 -0.00015 -0.00015 0.00007 0.00003 0.00006 0.00002 -0.00025 -0.00020 -0.00018 -0.00010 -0.00005 -0.00003 -0.00017 -0.00012 -0.00010 -0.00005 -0.00002 -0.00005 -0.00001 0.00006 0.00004 0.00024 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00008 0.00005 0.00006 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00021 -0.00007 0.00028 0.00000 0.00011 -0.00017 0.00007 -0.00003 -0.00005 0.00011 -0.00005 -0.00009 0.00013 0.00006 -0.00011 0.00005 0.00000 -0.00005 0.00002 -0.00005 0.00007 0.00001 -0.00019 0.00005 0.00014 -0.00010 0.00015 0.00024 0.00032 -0.00008 -0.00295 -0.00307 -0.00290 -0.00250 -0.00262 -0.00244 0.00022 0.00005 -0.00022 -0.00039 0.00010 -0.00001 0.00014 0.00003 -0.00052 -0.00043 -0.00042 -0.00040 -0.00030 -0.00029 -0.00047 -0.00037 -0.00036 -0.00027 -0.00017 -0.00008 0.00002 2.74892 2.65133 2.55977 2.83980 2.60111 2.53966 1.92782 1.93198 2.90658 2.08273 2.08526 2.66464 2.04947 2.08503 2.08462 2.08322 1.90822 2.04520 2.01070 2.22712 1.79222 2.11513 2.10295 2.06511 1.95084 1.84337 1.86181 1.94958 1.95573 1.89677 1.83950 2.15498 2.28868 1.96311 1.88559 1.94671 1.87728 1.90488 1.88321 2.06316 1.87414 2.34588 0.00209 3.13612 -0.00351 3.12353 0.00015 -1.95726 0.16641 2.18262 1.16354 -2.99598 -0.97977 -0.00227 -3.13722 -3.12342 0.02482 3.14041 -0.00382 -0.00292 3.13604 -1.09428 3.11959 1.05267 3.12768 1.05837 -1.00855 0.99459 -1.07472 3.14154 0.00344 -3.13572 3.13767 -0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000020 0.005032 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.757494e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 4 4 4 5 5 5 6 6 7 7 7 3 8 3 5 6 8 15 16 7 9 10 8 11 12 13 14 1.4546 1.403 1.3544 1.5028 1.3765 1.3439 1.0202 1.0224 1.5381 1.1021 1.1034 1.4101 1.0845 1.1034 1.1031 1.1024 -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 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 3 3 3 5 1 8 8 15 2 2 2 7 7 9 2 2 8 5 5 5 12 12 13 1 1 4 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 5 6 6 2 15 16 16 7 9 10 9 10 10 8 11 11 12 13 14 13 14 14 4 6 6 109.3351 117.1931 115.2086 127.5883 102.6862 121.1818 120.4999 118.3183 111.7768 105.6205 106.6678 111.7059 112.06 108.6696 105.3921 123.4774 131.129 112.4782 108.0392 111.5372 107.5633 109.1374 107.8991 118.2209 107.3776 134.4014 -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|-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 8 3 3 5 6 3 3 3 6 6 6 3 3 5 5 15 15 16 16 2 2 2 9 9 9 10 10 10 2 2 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 3 8 8 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 2 4 6 1 1 7 9 10 7 9 10 8 11 8 11 1 6 1 6 12 13 14 12 13 14 12 13 14 1 4 1 0.1258 179.6774 -0.2145 178.9467 0.0128 -111.9736 9.7103 125.2208 66.8091 -171.5069 -55.9965 -0.1429 -179.7522 -178.9462 1.4445 179.9264 -0.218 -0.1756 179.68 -62.6678 178.7638 60.3377 179.2256 60.6572 -57.7689 57.0124 -61.556 180.0179 0.2126 -179.6541 179.7799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.06230000000001 AuxInfo=1/0/N:7,5,6,8,4,3,2,1/CRV:3.3,4.3,6.2/rA:16ONN2NCC3CC3HHHHHHHH/rB:;s1s2;;s2;s2;s5;s1s4s6;s5;s5;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.185731 0.000000 1.374103 1.307415 0.000000 2.357700 3.564909 3.498571 0.000000 3.624798 1.499956 2.461210 5.007957 0.000000 2.273271 1.394593 2.236032 2.554408 2.579465 0.000000 4.439220 2.470433 3.394971 5.602950 1.514780 3.225235 0.000000 1.429743 2.231605 2.257986 1.338142 3.694272 1.408970 4.374690 0.000000 3.921169 2.146958 2.581973 5.682152 1.123844 3.454392 2.185999 4.345842 0.000000 4.238352 2.129696 3.222229 5.303515 1.120787 2.817469 2.193289 4.068200 1.804991 0.000000 3.337178 2.201974 3.265225 3.076335 2.914442 1.083633 3.321558 2.259604 3.951530 2.846055 0.000000 4.652298 2.778408 3.864408 5.344961 2.200566 3.037311 1.099427 4.257943 3.129577 2.578467 2.829952 0.000000 5.471648 3.436522 4.335900 6.674823 2.163092 4.231491 1.107475 5.438046 2.523981 2.534436 4.211173 1.762419 0.000000 4.363727 2.785253 3.350231 5.711972 2.196017 3.623941 1.101943 4.515824 2.557010 3.131478 3.923724 1.776764 1.759805 0.000000 3.304072 4.133928 4.316819 1.019067 5.469472 2.895407 5.963094 2.060003 6.268993 5.626212 3.060364 5.532224 7.002694 6.173090 0.000000 2.547588 4.237264 3.874291 1.019892 5.727652 3.429636 6.360265 2.063067 6.276648 6.104708 4.063274 6.190054 7.446778 6.353298 1.741060 0.000000 5.3230258 1.2739963 1.1096641 -10.15145 -10.13226 -10.04779 -1.32082 -1.14868 -1.06697 -0.95720 -0.91170 -0.81796 -0.80170 -0.75178 -0.70425 -0.67349 -0.66620 -0.65639 -0.61711 -0.57955 -0.56907 -0.55470 -0.51521 -0.49575 -0.49154 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-0.47742 -0.08334 -0.40382 -0.68135 -0.50227 0.17224 0.15999 0.11337 0.10045 -0.85284 0.38131 0.02034 0.59936 -0.38380 0.19214 0.30918 -0.03290 -0.31560 -0.00375 -0.08052 0.00799 0.02648 -0.00292 0.02175 -0.13577 -0.04801 0.91048 0.46993 -1.85916 -0.15957 1.09155 0.09910 0.39065 -1.03881 0.79818 -0.66408 0.51623 0.25153 -0.07004 0.11956 -0.18198 -0.05245 0.10521 0.01868 0.32883 0.81031 -0.29097 -0.03555 -0.00701 -0.03230 0.00393 -0.03991 0.01594 0.01484 -0.03197 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13266 0.85882 0.99186 0.89944 1.01227 1.09956 1.23837 0.21643 0.25330 0.42272 1.15945 0.83073 0.87560 0.63777 1.04237 0.95416 1.02861 0.09923 0.00604 0.36580 1.16043 0.82951 0.96284 0.86819 0.74693 1.02586 0.93285 0.01689 0.13271 0.22026 1.15898 0.83143 0.82213 0.71745 0.96442 1.02296 1.18816 0.15466 0.25074 0.46416 1.17437 0.81426 0.74474 0.65175 0.67348 0.99650 0.94990 0.02318 0.20469 0.09468 1.17419 0.81451 0.75739 0.44834 0.81487 0.93114 0.90379 0.02870 0.12635 0.22087 1.17417 0.81445 0.72574 0.68679 0.92928 0.94085 0.86889 0.19674 0.19133 0.11248 1.17448 0.81421 0.79686 0.23560 0.92754 0.74524 0.84036 -0.01121 -0.01492 0.15930 0.49445 0.21807 0.49844 0.23257 0.49644 0.17135 0.50958 0.25079 0.49995 0.22320 0.50510 0.23461 0.47575 0.13441 0.47294 0.12974 -1.6186 -4.2217 0.1523 4.5239 -10.7839 -40.7982 -45.0185 4.3080 3.4424 0.0971 21.4163 -8.5980 -12.8182 4.3080 3.4424 0.0971 -49.2839 -12.5850 -2.3836 -12.0303 -15.0575 -8.8387 3.3017 3.8312 -1.9955 -1.2514 -598.4712 -199.1115 -101.6971 40.9486 35.6646 28.1043 -13.2341 2.5027 -16.6427 -164.0605 -176.2751 -53.2013 3.3142 5.8807 -1.1738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,5,6,8,4,3,2,1/CRV:3.3,4.3,6.2/rA:16ONN2NCC3CC3HHHHHHHH/rB:;s1s2;;s2;s2;s5;s1s4s6;s5;s5;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.194501 0.000000 1.454635 1.354441 0.000000 2.357494 3.550621 3.589991 0.000000 3.628564 1.502778 2.439916 5.001921 0.000000 2.266822 1.376472 2.305926 2.538964 2.583904 0.000000 4.515482 2.517726 3.468124 5.625391 1.538056 3.238575 0.000000 1.402999 2.216610 2.331478 1.343927 3.690356 1.410085 4.410637 0.000000 3.837560 2.089236 2.430297 5.606539 1.102106 3.401688 2.198657 4.263584 0.000000 4.205731 2.104080 3.159545 5.300011 1.103439 2.843806 2.204091 4.065609 1.791868 0.000000 3.333447 2.172044 3.323805 3.067108 2.905624 1.084526 3.280123 2.275152 3.908338 2.894490 0.000000 4.764286 2.831581 3.986969 5.397177 2.209230 3.065652 1.103365 4.330470 3.127429 2.566595 2.776262 0.000000 5.509026 3.451733 4.341717 6.690856 2.152518 4.244887 1.103133 5.459703 2.515484 2.527261 4.196890 1.780139 0.000000 4.416324 2.798927 3.412178 5.676243 2.196770 3.570202 1.102400 4.493779 2.550330 3.122652 3.808829 1.797283 1.783172 0.000000 3.298030 4.097308 4.396962 1.020168 5.442021 2.861904 5.940842 2.065575 6.183033 5.617653 3.028975 5.529210 6.987000 6.083336 0.000000 2.551121 4.233050 3.965565 1.022357 5.728311 3.418330 6.404620 2.060592 6.201464 6.094775 4.057454 6.269776 7.476790 6.349618 1.753701 0.000000 5.1521576 1.2716695 1.0932007 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2014 LenP2D= 7486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.36D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -395.733785702562 -395.754014830730 -0.020229128168 -395.756768526667 -0.002753695937 -395.594740570062 0.162027956605 -395.876395049730 -0.281654479668 -395.880563243813 -0.004168194083 -395.886063134367 -0.005499890554 -395.886195195617 -0.000132061250 -395.886213517927 -0.000018322311 -395.886224603079 -0.000011085151 -395.886225834550 -0.000001231472 -395.886224846707 0.000000987843 -395.886225990969 -0.000001144262 -395.886226017399 -0.000000026430 -395.886226027272 -0.000000009873 -395.886226027770 -0.000000000499 -395.886226027817 -0.000000000046 -395.886226027823 -0.000000000007 -395.886226027825 -0.000000000002 -395.886226028 19 3.943600403076e+02 -1.670646269508e+03 5.010205590988e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812298. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.36796061e-01 -1.66094767e+00 5.99065879e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.015692533 -0.023351821 -0.003707255 -0.014242004 -0.035515647 0.002640520 0.038132383 0.065310346 0.008068551 -0.004948146 -0.007004538 -0.000757805 0.008254076 0.008970491 0.015760934 -0.007427416 -0.005028997 -0.001693898 0.013658639 -0.004236027 -0.014287564 0.003536784 0.001289245 0.000458405 -0.010615111 -0.008911972 -0.004720049 -0.005192818 0.006450908 -0.007597771 0.002115916 0.000336116 0.000622138 -0.002691802 -0.002880102 0.000722556 -0.002570102 0.000751366 0.003364852 -0.002502309 0.002406838 0.001080233 0.000278225 -0.001301988 -0.000000734 -0.000093783 0.002715782 0.000046888 0.065310346 0.014024659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -395.894987136243 -395.895000366674 -0.000013230431 -395.895000422622 -0.000000055948 -395.895000424372 -0.000000001750 -395.895000487298 -0.000000062926 -395.895000490523 -0.000000003225 -395.895000490876 -0.000000000353 -395.895000490892 -0.000000000016 -395.895000490890 0.000000000002 -395.895000491 9 3.942151441912e+02 -1.665648090789e+03 4.986988840241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812048. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -19.060324 -14.319557 -14.300177 -14.231982 -10.231411 -10.156131 -10.127916 -10.050344 -1.286750 -1.136852 -1.062752 -0.959100 -0.907205 -0.805734 -0.800616 -0.748340 -0.704138 -0.673665 -0.662796 -0.645996 -0.609220 -0.581298 -0.561973 -0.544177 -0.507153 -0.502715 -0.495370 -0.491284 -0.476781 -0.403743 -0.291502 -0.201519 -0.200408 -0.129967 -0.108216 -0.088802 -0.075470 -0.070471 -0.050689 -0.042703 -0.022915 0.005072 0.008738 0.036664 0.045884 0.053184 0.066687 0.083570 0.105783 0.120007 0.128169 0.133913 0.136933 0.157119 0.182418 0.202395 0.215199 0.228549 0.247211 0.255159 0.287070 0.292047 0.348890 0.374499 0.393576 0.424241 0.443340 0.519665 0.544135 0.588269 0.638524 0.659603 0.696418 0.698912 0.731966 0.778919 0.826243 0.848407 0.886781 0.921389 0.927268 0.947794 0.972317 1.063249 1.118022 1.206518 1.217296 1.497641 22.093638 22.317759 22.388544 22.452513 31.092674 31.220553 31.259604 41.263324 29.114920 22.044385 22.048665 22.045846 15.957386 15.954914 15.958323 15.956788 2.252917 2.400279 2.086960 2.074027 1.654302 1.731033 1.911575 1.533544 1.606331 1.517165 1.469889 1.508223 1.595503 1.249988 1.773336 2.028522 1.567508 2.254502 1.128872 1.678790 1.223832 1.779245 2.372561 1.984634 3.070746 1.886870 2.131419 2.045973 1.469171 1.727312 1.314630 1.363317 1.671972 1.246987 1.009715 1.620583 1.307026 1.786254 1.517268 1.287073 1.494626 1.406627 1.348860 1.667106 1.280989 1.547852 2.016612 2.514447 1.844698 2.043147 2.346239 2.131695 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0.24258 -0.00498 0.03767 0.20814 -0.09718 0.05467 0.02335 0.64679 -0.51657 -0.28362 -0.03668 -0.01032 -0.03520 0.00314 -0.04070 0.01358 0.00558 -0.03168 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13266 0.85887 0.98837 0.90646 1.01886 1.08990 1.23011 0.25762 0.24458 0.42755 1.15948 0.83072 0.87460 0.65207 1.04128 0.95236 1.01546 0.11621 0.01299 0.36945 1.16079 0.82917 0.98830 0.90947 0.68854 0.95064 0.95847 0.03395 0.11901 0.25058 1.15900 0.83142 0.82296 0.72291 0.96384 1.02153 1.18249 0.15874 0.24830 0.46257 1.17437 0.81423 0.74734 0.64479 0.67094 1.00375 0.95025 0.02276 0.19684 0.10505 1.17421 0.81448 0.76116 0.44908 0.82277 0.93441 0.88948 0.02588 0.12250 0.20902 1.17420 0.81444 0.72699 0.69263 0.92493 0.93532 0.86494 0.19121 0.17905 0.11612 1.17447 0.81422 0.79747 0.22136 0.92471 0.76307 0.82816 -0.01447 -0.01671 0.15172 0.50503 0.21208 0.50568 0.21909 0.49654 0.17349 0.50836 0.25867 0.50202 0.22283 0.50514 0.24059 0.47507 0.13417 0.47201 0.12981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C H H H H H H H H -0.154975 -0.024636 0.111082 -0.573770 -0.330324 -0.202982 -0.619831 0.356009 0.282897 0.275224 0.329975 0.232971 0.275145 0.254272 0.390758 0.398185 1.00000 -6.37645518e-01 -1.70734778e+00 -8.29873234e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6207 -4.3396 -0.0021 4.6324 -11.1934 -40.5129 -45.2708 4.5673 3.4223 0.3387 21.1323 -8.1872 -12.9451 4.5673 3.4223 0.3387 -50.1960 -13.3170 -4.1465 -11.5066 -15.6373 -9.4213 2.6342 3.0513 -3.7437 -1.8677 -605.1810 -203.5991 -102.7380 42.4787 37.3887 30.8455 -17.3276 4.9893 -23.0800 -167.2809 -179.3263 -55.1113 2.5818 7.6931 0.3653 0 -395.8950005 6.316E-9 4.15E-5 15.711342,-6.0869811,-9.6243609,3.3956717,2.5444055,0.2518288 C01 [X(C4H8N3O1)] -0.6876578 -1.6408926 -0.0722058 @ 0.000006137 0.000014206 0.000021120 0.000103691 -0.000193897 -0.000035759 -0.000075273 0.000105453 0.000005020 -0.000008921 -0.000009614 -0.000003976 -0.000067023 0.000042633 0.000031496 -0.000018170 0.000055999 0.000018687 -0.000009958 -0.000012195 -0.000024672 0.000018377 -0.000020926 -0.000019155 0.000015571 0.000020206 -0.000003595 0.000014229 -0.000025039 0.000009411 -0.000001079 -0.000004534 -0.000001218 0.000006646 0.000008847 0.000004100 0.000005901 -0.000003253 -0.000004784 0.000004570 -0.000001045 0.000005092 -0.000004689 0.000010930 -0.000001864 0.000009993 0.000012230 0.000000097 106.06230000000001 AuxInfo=1/0/N:7,5,6,8,4,3,2,1/CRV:3.3,4.3,6.2/rA:16ONN2NCC3CC3HHHHHHHH/rB:;s1s2;;s2;s2;s5;s1s4s6;s5;s5;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200089 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.06230000000001 1 1 AuxInfo=1/0/N:7,5,6,8,4,3,2,1/CRV:3.3,4.3,6.2/rA:16ONN2NCC3CC3HHHHHHHH/rB:;s1s2;;s2;s2;s5;s1s4s6;s5;s5;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10029.inp" -scrdir="/scratch/" chk=000200089-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 000200089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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| 0.000205 0.000053 0.012105 0.004154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.646352e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.8390800878 96 224 96 30 30 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,5,6,8,4,3,2,1/CRV:3.3,4.3,6.2/rA:16ONN2NCC3CC3HHHHHHHH/rB:;s1s2;;s2;s2;s5;s1s4s6;s5;s5;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.194501 0.000000 1.454635 1.354441 0.000000 2.357494 3.550620 3.589990 0.000000 3.628564 1.502778 2.439917 5.001921 0.000000 2.266822 1.376472 2.305926 2.538964 2.583904 0.000000 4.515481 2.517726 3.468124 5.625390 1.538055 3.238575 0.000000 1.402999 2.216610 2.331478 1.343927 3.690356 1.410085 4.410637 0.000000 3.837560 2.089236 2.430298 5.606539 1.102107 3.401688 2.198657 4.263584 0.000000 4.205731 2.104081 3.159545 5.300011 1.103439 2.843806 2.204091 4.065610 1.791868 0.000000 3.333447 2.172044 3.323805 3.067107 2.905624 1.084526 3.280123 2.275152 3.908339 2.894491 0.000000 4.764286 2.831581 3.986969 5.397177 2.209229 3.065653 1.103366 4.330470 3.127429 2.566594 2.776263 0.000000 5.509026 3.451732 4.341717 6.690855 2.152517 4.244887 1.103133 5.459703 2.515483 2.527260 4.196890 1.780138 0.000000 4.416323 2.798926 3.412178 5.676242 2.196769 3.570201 1.102399 4.493778 2.550330 3.122652 3.808829 1.797282 1.783172 0.000000 3.298031 4.097308 4.396963 1.020169 5.442022 2.861905 5.940843 2.065575 6.183034 5.617654 3.028975 5.529211 6.987000 6.083336 0.000000 2.551121 4.233050 3.965564 1.022357 5.728311 3.418330 6.404619 2.060591 6.201464 6.094775 4.057453 6.269776 7.476789 6.349617 1.753701 0.000000 C4H8N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:7,5,6,8,4,3,2,1/CRV:3.3,4.3,6.2/rA:16ONN2NCC3CC3HHHHHHHH/rB:;s1s2;;s2;s2;s5;s1s4s6;s5;s5;s6;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;;;; 5.1521577 1.2716698 1.0932008 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= 2080 NPrTT= 10632 LenC2= 2014 LenP2D= 7486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.36D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -395.737933470595 -395.762429461051 -0.024495990456 -395.761123912494 0.001305548557 -395.584271408639 0.176852503855 -395.884529876911 -0.300258468272 -395.889758633801 -0.005228756889 -395.894671174416 -0.004912540615 -395.894942199451 -0.000271025035 -395.894966665125 -0.000024465674 -395.894978512972 -0.000011847847 -395.895009513006 -0.000031000034 -395.895008420573 0.000001092433 -395.895009631881 -0.000001211308 -395.895009664305 -0.000000032424 -395.895009671740 -0.000000007435 -395.895009675583 -0.000000003844 -395.895009675717 -0.000000000133 -395.895009675729 -0.000000000013 -395.895009675731 -0.000000000001 -395.895009676 19 3.942151095648e+02 -1.665648060438e+03 4.986988611096e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11812208. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11805943. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.88D-15 1.96D-09 XBig12= 1.84D+02 9.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.88D-15 1.96D-09 XBig12= 1.23D+02 2.69D+00. 48 vectors produced by pass 2 Test12= 3.88D-15 1.96D-09 XBig12= 7.27D-01 1.06D-01. 48 vectors produced by pass 3 Test12= 3.88D-15 1.96D-09 XBig12= 9.66D-05 1.33D-03. 26 vectors produced by pass 4 Test12= 3.88D-15 1.96D-09 XBig12= 1.20D-08 1.91D-05. 4 vectors produced by pass 5 Test12= 3.88D-15 1.96D-09 XBig12= 9.05D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.822 -7.325 64.760 3.795 3.287 39.012 171.927 -34.812 171.445 10.135 17.074 59.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT276.400S Sun Nov 5 15:36:23 2017 -19.06033 -14.31956 -14.30018 -14.23198 -10.23141 -10.15614 -10.12791 -10.05034 -1.28675 -1.13685 -1.06275 -0.95910 -0.90720 -0.80573 -0.80062 -0.74834 -0.70414 -0.67367 -0.66280 -0.64600 -0.60922 -0.58129 -0.56197 -0.54418 -0.50715 -0.50272 -0.49537 -0.49128 -0.47678 -0.40374 -0.29150 -0.20152 -0.20041 -0.12997 -0.10822 -0.08880 -0.07547 -0.07048 -0.05068 -0.04270 -0.02292 0.00507 0.00873 0.03667 0.04588 0.05319 0.06669 0.08359 0.10579 0.12001 0.12818 0.13391 0.13694 0.15713 0.18242 0.20240 0.21519 0.22855 0.24722 0.25517 0.28707 0.29205 0.34888 0.37450 0.39357 0.42425 0.44331 0.51967 0.54414 0.58827 0.63854 0.65961 0.69642 0.69891 0.73197 0.77891 0.82624 0.84841 0.88677 0.92139 0.92726 0.94780 0.97233 1.06327 1.11802 1.20651 1.21730 1.49765 22.09364 22.31776 22.38854 22.45251 31.09267 31.22055 31.25960 41.26332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C H H H H H H H H -0.155002 -0.024707 0.111121 -0.573762 -0.330277 -0.203040 -0.619853 0.356082 0.282890 0.275212 0.330010 0.232976 0.275144 0.254274 0.390752 0.398182 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N N C C C C -0.155002 -0.024707 0.111121 0.215171 0.227824 0.126970 0.142541 0.356082 1.00000 6.61066725e-01 -1.61046311e+00 -3.74574886e-01 9.58221277e+01 -7.32545369e+00 6.47602918e+01 3.79479680e+00 3.28741030e+00 3.90121662e+01 -7.2408 -3.9471 -0.0008 -0.0008 0.0002 10.5746 45.4020 126.9919 205.4316 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 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 45.3570 126.9898 205.4272 258.0288 303.1014 384.9069 392.2684 427.1020 559.8209 613.5208 637.5771 667.2391 716.3897 755.6922 794.6330 838.7444 918.3602 969.4430 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