Gaussian 09 GINC-KIMIK2023 CBGUSER 000092388 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.08929999999992 0 1 AuxInfo=1/0/N:14,11,10,12,8,7,9,13,6,3,4,5,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s1;s7;s6s8;s7;s10;s1s11;s2s3s9;s2;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27738.inp" -scrdir="/scratch/" chk=000092388.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 000092388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 7 12 13 14 13 6 6 9 8 10 9 15 13 11 16 12 17 18 19 20 21 1.3518 1.359 1.3617 1.4316 1.2225 1.2345 1.2345 1.4315 1.4271 1.3675 1.3412 1.0861 1.4825 1.4153 1.0811 1.3755 1.0804 1.0801 1.0933 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 4 4 5 1 1 8 7 7 9 6 6 8 7 7 11 10 10 12 1 1 11 2 2 3 2 2 2 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 14 5 9 9 8 10 10 9 15 15 8 13 13 11 16 16 12 17 17 11 18 18 3 9 9 19 20 21 20 21 21 106.1503 115.6732 126.2488 116.8742 116.877 121.6808 111.4774 126.8417 123.658 116.1539 120.184 113.132 117.9321 128.9228 105.6883 127.1414 127.1702 106.1226 127.6034 126.2739 110.5613 115.6349 133.8038 125.7387 109.9808 124.2804 108.1015 110.2386 110.2432 108.7358 108.7262 110.7275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 14 14 13 13 13 4 4 5 5 1 1 10 10 1 1 8 8 7 7 15 15 6 6 8 8 7 7 16 16 10 10 17 17 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 12 12 13 13 14 14 14 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 8 10 11 18 3 9 19 20 21 8 13 8 13 9 15 9 15 11 16 11 16 6 13 6 13 2 3 2 3 12 17 12 17 1 18 1 18 179.8961 -0.0029 0.0097 -179.9756 -0.002 -179.8978 -179.9774 61.2924 -61.2562 89.9946 -91.2069 -89.9565 88.842 -89.084 90.1864 90.7987 -89.9309 -0.0046 179.964 -179.8973 0.0713 -1.3645 179.9999 179.3931 0.7575 -178.6841 1.4183 -0.1043 179.998 0.0102 179.9749 -179.9584 0.0063 -0.0125 179.9692 -179.9778 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4429 LenP2D= 15299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.83D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00674 0.01043 0.01270 0.01599 0.01836 0.02070 0.02209 0.02229 0.02371 0.02428 0.03001 0.03267 0.04867 0.05749 0.09970 0.10229 0.10762 0.14141 0.15448 0.15829 0.15944 0.16004 0.16041 0.16168 0.18941 0.22271 0.23088 0.24209 0.24737 0.24939 0.25446 0.25759 0.27544 0.28713 0.33994 0.34329 0.34357 0.34478 0.35237 0.35787 0.35950 0.35999 0.36462 0.38692 0.40870 0.42045 0.43768 0.45032 0.48432 0.50875 0.53655 0.54496 0.72191 0.79123 0.89193 0.93390 RFO step: Lambda=-7.23326273D-07. 1 2 0.00095524 0.00000072 0.00000050 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.71694 2.62385 2.65046 2.80316 2.36161 2.43359 2.45059 2.77520 2.70315 2.65639 2.60840 2.07403 2.82343 2.70772 2.05133 2.63120 2.05558 2.05427 2.07617 2.08332 2.08423 1.86521 2.00618 2.16452 2.05354 2.06468 1.95817 1.88267 2.44226 2.32878 1.97787 1.97584 2.14853 2.00728 2.12733 1.88079 2.17850 2.22363 1.86851 2.21160 2.20300 1.92751 2.02265 2.33301 2.15071 1.92845 2.20314 1.82676 1.92032 1.92433 1.94231 1.94239 1.90675 3.14151 -0.01106 0.00612 -3.13919 -0.02570 3.07314 3.12624 1.03785 -1.06642 2.45105 -0.68054 -0.65985 2.49175 -2.99890 0.09896 0.15891 -3.02642 0.01175 -3.10659 3.13757 0.01922 0.05336 -3.09891 -3.04454 0.08638 2.80946 -0.37647 -0.32226 2.77499 -0.00803 -3.13758 3.10954 -0.02001 0.00108 -3.13590 3.13070 -0.00628 -0.00005 0.00000 -0.00014 -0.00003 -0.00009 -0.00028 -0.00019 -0.00015 -0.00016 0.00011 0.00010 -0.00003 0.00009 0.00004 0.00004 0.00011 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00006 0.00009 -0.00017 0.00008 -0.00005 0.00005 0.00000 -0.00016 0.00006 0.00010 -0.00004 -0.00006 0.00010 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00001 -0.00004 0.00004 0.00004 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00007 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00005 0.00006 0.00000 0.00001 0.00003 0.00003 0.00006 0.00005 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00008 0.00023 0.00006 0.00014 -0.00003 -0.00009 -0.00015 -0.00004 -0.00008 0.00028 0.00022 0.00001 0.00019 -0.00006 0.00004 0.00007 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00014 0.00010 -0.00022 0.00003 0.00017 0.00018 -0.00004 -0.00016 -0.00022 0.00035 -0.00014 -0.00006 -0.00017 0.00022 0.00006 -0.00017 0.00011 -0.00003 -0.00020 0.00024 -0.00012 -0.00005 0.00016 -0.00013 -0.00006 -0.00006 0.00009 0.00007 0.00007 -0.00001 -0.00070 0.00041 0.00057 0.00007 -0.00025 0.00007 0.00007 0.00006 0.00278 0.00266 0.00272 0.00261 0.00010 -0.00034 0.00113 0.00069 0.00072 0.00086 -0.00029 -0.00014 0.00013 0.00026 0.00057 0.00070 0.00094 0.00060 0.00083 0.00049 -0.00047 -0.00052 -0.00062 -0.00068 0.00003 -0.00017 0.00008 -0.00012 -0.00015 -0.00025 -0.00035 -0.00024 -0.00008 -0.00025 -0.00020 -0.00022 -0.00029 -0.00010 0.00000 -0.00010 -0.00005 0.00017 0.00001 0.00008 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00028 0.00021 -0.00052 0.00030 -0.00001 0.00004 -0.00003 -0.00057 0.00007 0.00049 0.00023 -0.00068 0.00045 -0.00001 0.00032 -0.00033 -0.00015 0.00017 -0.00001 0.00008 0.00025 -0.00034 0.00029 0.00010 -0.00040 0.00009 0.00007 0.00013 -0.00012 -0.00011 -0.00004 -0.00123 -0.00114 0.00143 0.00057 -0.00012 -0.00043 -0.00023 -0.00018 -0.00025 -0.00279 -0.00234 -0.00279 -0.00234 -0.00170 -0.00207 -0.00184 -0.00221 0.00045 0.00111 0.00059 0.00125 0.00063 0.00014 0.00101 0.00052 0.00022 -0.00008 0.00066 0.00037 0.00041 0.00005 -0.00027 -0.00063 -0.00116 -0.00009 -0.00079 0.00027 -0.00023 -0.00002 -0.00029 -0.00010 -0.00011 -0.00034 -0.00035 -0.00025 -0.00037 0.00018 0.00022 -0.00009 0.00014 0.00011 0.00004 0.00015 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00026 0.00026 -0.00066 0.00040 -0.00023 0.00007 0.00014 -0.00040 0.00003 0.00034 0.00001 -0.00033 0.00031 -0.00007 0.00016 -0.00011 -0.00009 -0.00001 0.00010 0.00005 0.00005 -0.00010 0.00017 0.00005 -0.00024 -0.00004 0.00001 0.00007 -0.00003 -0.00004 0.00003 -0.00124 -0.00184 0.00184 0.00114 -0.00006 -0.00068 -0.00016 -0.00011 -0.00019 0.00000 0.00033 -0.00007 0.00026 -0.00160 -0.00241 -0.00071 -0.00152 0.00117 0.00198 0.00030 0.00111 0.00077 0.00041 0.00158 0.00122 0.00116 0.00052 0.00149 0.00085 -0.00006 -0.00048 -0.00089 -0.00131 -0.00113 -0.00026 -0.00071 0.00016 2.71671 2.62383 2.65017 2.80306 2.36150 2.43325 2.45025 2.77494 2.70277 2.65658 2.60862 2.07394 2.82357 2.70783 2.05138 2.63135 2.05559 2.05426 2.07617 2.08334 2.08425 1.86523 2.00644 2.16478 2.05289 2.06508 1.95794 1.88275 2.44240 2.32838 1.97790 1.97618 2.14854 2.00695 2.12765 1.88072 2.17866 2.22352 1.86842 2.21160 2.20310 1.92756 2.02270 2.33291 2.15088 1.92850 2.20290 1.82672 1.92033 1.92440 1.94229 1.94235 1.90678 3.14027 -0.01290 0.00796 -3.13805 -0.02575 3.07246 3.12608 1.03774 -1.06661 2.45104 -0.68021 -0.65992 2.49201 -3.00051 0.09654 0.15820 -3.02794 0.01292 -3.10462 3.13787 0.02033 0.05413 -3.09850 -3.04295 0.08760 2.81062 -0.37595 -0.32077 2.77584 -0.00809 -3.13806 3.10865 -0.02132 -0.00005 -3.13616 3.12998 -0.00612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000067 0.005365 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.191844e-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 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 14 14 14 7 12 13 14 13 6 6 9 8 10 9 15 13 11 16 12 17 18 19 20 21 1.4377 1.3885 1.4026 1.4834 1.2497 1.2878 1.2968 1.4686 1.4304 1.4057 1.3803 1.0975 1.4941 1.4329 1.0855 1.3924 1.0878 1.0871 1.0987 1.1024 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 13 4 4 5 1 1 8 7 7 9 6 6 8 7 7 11 10 10 12 1 1 11 2 2 3 2 2 2 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 14 5 9 9 8 10 10 9 15 15 8 13 13 11 16 16 12 17 17 11 18 18 3 9 9 19 20 21 20 21 21 106.8688 114.9455 124.018 117.6594 118.2972 112.1948 107.8693 139.9311 133.4292 113.3236 113.2074 123.1016 115.0086 121.8873 107.7612 124.819 127.4046 107.0578 126.7155 126.2227 110.4384 115.8894 133.6718 123.2265 110.492 126.2307 104.6657 110.0261 110.2559 111.2863 111.2905 109.2487 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 7 7 14 14 13 13 13 4 4 5 5 1 1 10 10 1 1 8 8 7 7 15 15 6 6 8 8 7 7 16 16 10 10 17 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 12 12 13 13 14 14 14 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 8 10 11 18 3 9 19 20 21 8 13 8 13 9 15 9 15 11 16 11 16 6 13 6 13 2 3 2 3 12 17 12 17 1 18 1 179.995 -0.6334 0.3505 -179.8622 -1.4724 176.0778 179.1204 59.4643 -61.1013 140.4348 -38.9922 -37.8065 142.7666 -171.8246 5.6698 9.1046 -173.401 0.6734 -177.9947 179.7694 1.1013 3.0575 -177.5542 -174.4391 4.9492 160.9703 -21.5703 -18.4643 158.9951 -0.4603 -179.77 178.1633 -1.1464 0.0617 -179.6738 179.3757 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.08929999999992 AuxInfo=1/0/N:14,11,10,12,8,7,9,13,6,3,4,5,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s1;s7;s6s8;s7;s10;s1s11;s2s3s9;s2;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069040 0.000000 5.578987 2.300704 0.000000 3.293728 4.341378 3.384868 0.000000 4.012090 4.314669 3.368994 2.202377 0.000000 3.325766 3.650902 2.853132 1.234546 1.234514 0.000000 1.351799 4.227465 4.833555 3.170559 3.189592 2.697672 0.000000 2.426951 2.800440 3.646840 3.010949 3.010660 2.314355 1.427051 0.000000 3.290097 2.330612 2.394564 2.273951 2.273957 1.431460 2.440643 1.341172 0.000000 2.247496 5.165290 5.679528 4.007386 3.380965 3.379895 1.367543 2.499395 3.379399 0.000000 2.247638 6.394337 6.815789 4.557634 4.301938 4.257009 2.218137 3.614452 4.492061 1.415343 0.000000 1.359020 6.295768 6.716601 4.156949 4.586785 4.189775 2.167098 3.534997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85932 0.95942 0.86019 1.05365 1.20879 1.20168 0.15357 0.42616 0.30477 1.13229 0.85937 0.94798 0.86730 1.08007 1.11273 1.26578 0.24205 0.26681 0.46380 1.13251 0.85914 0.97878 0.84546 1.22915 1.15334 1.00664 0.32921 0.29323 0.35982 1.13269 0.85881 0.99162 0.91237 1.06681 1.24546 1.00477 0.34589 0.37466 0.21113 1.13268 0.85882 0.99068 0.91139 1.07796 1.23847 1.00296 0.35193 0.37288 0.21138 1.15948 0.83058 0.89502 0.59988 0.99950 1.02373 0.96383 0.26867 0.18701 0.05294 1.17417 0.81401 0.76144 0.29715 0.91054 0.90976 0.81248 -0.13674 0.21776 -0.01007 1.17432 0.81393 0.76009 0.52213 0.93021 0.97338 0.73301 0.05282 0.16066 0.21460 1.17434 0.81379 0.77691 0.32924 0.91608 0.83165 0.85462 -0.02145 -0.12332 0.19653 1.17430 0.81417 0.75150 0.50703 0.89267 0.81250 0.95304 0.03227 0.23645 0.19009 1.17433 0.81423 0.75527 0.46565 0.93251 0.81038 0.90840 0.11997 0.25430 0.02384 1.17437 0.81414 0.77358 0.44183 0.75714 0.86036 0.96213 0.07022 0.22525 0.11169 1.17447 0.81394 0.80337 0.18010 0.91504 0.82303 0.76839 0.08889 0.07906 0.16817 1.17428 0.81433 0.75186 0.66145 0.69034 0.98562 0.99174 0.04623 0.19911 0.19716 0.51037 0.19954 0.51256 0.21293 0.51304 0.22442 0.51323 0.22122 0.51468 0.24161 0.51297 0.23799 0.51303 0.23890 0.3892 -5.0340 -0.9115 5.1307 -59.6493 -86.0593 -79.6770 -9.5649 0.6714 0.6969 15.4792 -10.9308 -4.5485 -9.5649 0.6714 0.6969 -4.5076 -9.3998 -2.8760 11.4054 -36.4645 3.4590 -7.8971 -2.8882 2.2141 -0.7500 -2373.2204 -659.7415 -286.7091 -161.8363 -26.4232 -5.1219 -2.9978 2.0426 2.6442 -587.6480 -468.9570 -175.7724 -3.7497 -4.4162 11.6274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,11,10,12,8,7,9,13,6,3,4,5,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s1;s7;s6s8;s7;s10;s1s11;s2s3s9;s2;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682448 0.000000 6.016213 2.334491 0.000000 5.633236 4.060049 2.864203 0.000000 4.499858 4.733423 3.990690 2.282259 0.000000 4.552021 3.687034 2.904300 1.287800 1.296798 0.000000 1.437745 4.146090 4.989155 4.305768 3.065217 3.172055 0.000000 2.380563 2.746956 3.656280 3.553181 2.933227 2.505200 1.430443 0.000000 3.736242 2.380484 2.449746 2.360296 2.375703 1.468571 2.581883 1.380308 0.000000 2.298568 5.400704 5.855834 4.585945 2.874327 3.478724 1.405703 2.664536 3.459772 0.000000 2.284027 6.429944 7.170879 5.974103 4.286009 4.896695 2.293025 3.721775 4.747170 1.432865 0.000000 1.388484 6.040007 7.211136 6.459779 5.033057 5.369019 2.270147 3.564924 4.834150 2.272059 1.392369 0.000000 4.835309 1.402561 1.249713 2.830714 3.601380 2.498843 3.906772 2.513244 1.494094 4.922576 6.157038 6.075287 0.000000 6.050866 1.483368 2.729621 5.075053 6.012968 4.915794 5.606387 4.211529 3.745985 6.869654 7.885409 7.428971 2.433618 0.000000 2.432416 2.269971 3.837968 4.359637 3.995396 3.440717 2.119885 1.097531 2.074554 3.506314 4.309448 3.797142 2.616828 3.641133 0.000000 3.344941 5.721022 5.739493 4.111950 2.172044 3.077391 2.212895 3.120384 3.504941 1.085518 2.262980 3.326156 4.987027 7.165762 4.123747 0.000000 3.331166 7.490148 8.110495 6.702194 4.904081 5.673316 3.346211 4.763798 5.703454 2.258308 1.087765 2.216286 7.148080 8.951450 5.392482 2.742636 0.000000 2.104215 6.740584 8.110792 7.490323 6.117245 6.415788 3.277286 4.461781 5.786299 3.349553 2.282716 1.087074 6.938004 8.060830 4.499155 4.386506 2.787309 0.000000 6.106401 2.057345 3.795313 5.952873 6.785600 5.723018 5.915113 4.614501 4.436586 7.260413 8.126946 7.492936 3.314647 1.098664 3.831530 7.695558 9.211329 7.994874 0.000000 6.772491 2.129743 2.689177 4.932013 6.261269 5.056885 6.211052 4.802547 4.109737 7.400189 8.490840 8.127915 2.714051 1.102447 4.387007 7.595551 9.535832 8.806426 1.817104 0.000000 6.481731 2.132996 2.732015 5.420491 6.181559 5.187623 5.987164 4.600230 4.078990 7.204613 8.252050 7.841360 2.729785 1.102927 4.078996 7.445012 9.302932 8.490853 1.817546 1.798205 0.000000 1.1394259 0.4208717 0.3159456 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= 152 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4383 LenP2D= 15010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.79D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.485039074937 -738.598720866824 -0.113681791887 -738.747550853402 -0.148829986578 -737.581437375147 1.166113478255 -738.715949508957 -1.134512133810 -738.843176193783 -0.127226684826 -738.842813501660 0.000362692123 -738.860240874291 -0.017427372631 -738.860791114350 -0.000550240059 -738.860839593231 -0.000048478881 -738.860843526662 -0.000003933431 -738.860887881235 -0.000044354573 -738.860886567822 0.000001313413 -738.860888121660 -0.000001553838 -738.860888230991 -0.000000109331 -738.860888355202 -0.000000124211 -738.860888365194 -0.000000009992 -738.860888367035 -0.000000001841 -738.860888367089 -0.000000000054 -738.860888367110 -0.000000000021 -738.860888367108 0.000000000002 -738.860888367 21 7.370355053781e+02 -3.503174297263e+03 1.141308465758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53137601e-01 -1.98054621e+00 -3.58631288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009356175 -0.003226196 0.035910325 -0.017024840 -0.017342216 -0.000589447 0.026907904 0.032698771 0.001213089 -0.015272863 0.029579054 0.061646833 -0.011185971 0.030421611 -0.062688202 0.024900846 -0.010095896 0.002545983 0.013365364 0.000156481 -0.031090322 0.021871966 -0.028950704 0.010958587 0.005868820 -0.021921998 -0.002852013 0.000258474 -0.001001360 -0.018320472 -0.022408245 0.002550634 0.000485872 -0.038363779 0.005206204 0.006856208 -0.031115372 -0.011239660 -0.001294076 0.023427144 -0.008269389 0.000061803 0.009402465 -0.005404608 0.000115634 0.002607268 0.000458132 -0.003196568 -0.004163760 0.000967902 -0.002328053 -0.003564851 0.000765268 0.002340461 -0.004120871 -0.005001806 -0.000143553 0.004592649 0.004737168 0.003200954 0.004661478 0.004912606 -0.002833045 0.062688202 0.018656225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.907752337925 -738.908037157145 -0.000284819220 -738.907912249082 0.000124908064 -738.908040061093 -0.000127812011 -738.908046132512 -0.000006071419 -738.908034193102 0.000011939410 -738.908032651561 0.000001541541 -738.908034482257 -0.000001830696 -738.908034475781 0.000000006476 -738.908034475065 0.000000000716 -738.908034519901 -0.000000044836 -738.908034521350 -0.000000001449 -738.908034521366 -0.000000000016 -738.908034521368 -0.000000000002 -738.908034521 14 7.357579021671e+02 -3.438907472824e+03 1.110268604504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.861914 -18.822933 -18.804314 -18.802140 -18.775611 -14.214654 -10.050649 -9.999354 -9.994378 -9.991318 -9.969615 -9.961837 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85922 0.96090 0.89842 1.05041 1.15895 1.20115 0.20467 0.34393 0.42989 1.13240 0.85930 0.95026 0.89472 1.09057 1.11045 1.21393 0.31137 0.30568 0.42473 1.13256 0.85910 0.98024 0.86048 1.15760 1.15857 1.05090 0.29316 0.36599 0.34795 1.13280 0.85877 0.99617 0.93163 1.07651 1.12665 1.07147 0.31057 0.31206 0.34771 1.13274 0.85886 0.98729 0.93834 0.95157 1.35677 0.98328 0.24644 0.45666 0.31221 1.15965 0.83054 0.89289 0.64686 0.95746 0.99399 0.96216 0.14105 0.15961 0.22499 1.17444 0.81399 0.77122 0.34708 0.92160 0.75971 0.85443 -0.14999 -0.01122 0.16964 1.17438 0.81393 0.75939 0.56266 0.91931 0.94857 0.74599 -0.00297 0.15392 0.20007 1.17432 0.81392 0.75800 0.41128 0.91224 0.78901 0.88154 -0.02570 -0.08385 0.19842 1.17440 0.81407 0.76052 0.56119 0.88203 0.93069 0.79659 0.00097 0.20502 0.21272 1.17437 0.81419 0.75601 0.50038 0.94592 0.87196 0.81080 0.13993 0.03936 0.20843 1.17450 0.81413 0.78144 0.46410 0.73827 0.95131 0.83777 0.04637 0.13245 0.19909 1.17456 0.81395 0.80023 0.23144 0.90704 0.78603 0.76890 0.07113 0.10086 0.13976 1.17437 0.81432 0.75266 0.67377 0.70522 0.94039 0.98134 0.06669 0.18635 0.20071 0.50018 0.20834 0.50260 0.17658 0.50834 0.22547 0.50848 0.22013 0.51259 0.25215 0.50891 0.23968 0.50954 0.24531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.239963 -0.293421 -0.206556 -0.164336 -0.224168 0.030806 0.349101 -0.275247 0.170818 -0.338211 -0.261355 -0.139430 0.206108 -0.495825 0.291477 0.320815 0.266190 0.271386 0.235255 0.251409 0.245148 0.00000 -1.27097392e+00 -2.10276866e+00 7.16340035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2305 -5.3447 1.8208 6.5052 -60.2015 -85.1374 -83.2342 -9.1017 3.9615 1.8788 15.9895 -8.9464 -7.0432 -9.1017 3.9615 1.8788 -78.9612 -30.2537 52.2149 -17.5657 -57.7567 38.9519 -4.1143 -1.7860 27.2361 7.4425 -2514.8673 -1007.0371 -254.0530 -175.5092 86.8593 -112.7912 145.7659 -2.3845 147.9192 -574.1203 -556.0518 -203.7526 15.6063 -4.6776 -33.8713 0 -738.9080345 5.786E-9 9.385E-5 11.8878052,-6.6513937,-5.2364115,-6.7669161,2.9453138,1.3968744 C01 [X(C8H7N1O5)] -1.2709739 -2.1027687 0.71634 @ 0.000067449 -0.000092927 -0.000191595 0.000033439 0.000115460 -0.000103079 -0.000098199 -0.000014668 0.000010988 -0.000101221 -0.000274929 -0.000069885 0.000145289 -0.000033854 0.000123132 -0.000090384 0.000159011 -0.000016394 0.000149505 0.000034358 0.000151400 -0.000182116 -0.000224279 0.000019820 -0.000012455 0.000246603 -0.000059053 -0.000013992 0.000087249 0.000002363 -0.000110299 0.000033208 -0.000063290 0.000091701 -0.000038303 0.000104831 0.000190989 -0.000073003 0.000104783 -0.000029844 -0.000005867 -0.000004328 -0.000029093 0.000043327 0.000064632 -0.000003563 0.000005476 -0.000075704 -0.000004109 0.000011316 0.000000235 -0.000007146 0.000016269 0.000012234 -0.000005349 -0.000002225 -0.000001626 0.000002307 0.000010833 0.000002513 0.000007090 -0.000003056 -0.000011977 190.08929999999992 AuxInfo=1/0/N:14,11,10,12,8,7,9,13,6,3,4,5,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s1;s7;s6s8;s7;s10;s1s11;s2s3s9;s2;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000092388 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:14,11,10,12,8,7,9,13,6,3,4,5,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s1;s7;s6s8;s7;s10;s1s11;s2s3s9;s2;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28732.inp" -scrdir="/scratch/" chk=000092388-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 000092388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000278 0.000099 0.026354 0.006959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.9729490447 154 364 154 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 190.08929999999992 AuxInfo=1/0/N:14,11,10,12,8,7,9,13,6,3,4,5,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s1;s7;s6s8;s7;s10;s1s11;s2s3s9;s2;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682448 0.000000 6.016213 2.334491 0.000000 5.633236 4.060049 2.864203 0.000000 4.499858 4.733422 3.990689 2.282259 0.000000 4.552021 3.687034 2.904300 1.287799 1.296798 0.000000 1.437745 4.146090 4.989155 4.305768 3.065216 3.172055 0.000000 2.380563 2.746956 3.656281 3.553181 2.933227 2.505201 1.430443 0.000000 3.736242 2.380485 2.449746 2.360295 2.375703 1.468571 2.581884 1.380309 0.000000 2.298567 5.400704 5.855834 4.585945 2.874327 3.478724 1.405703 2.664536 3.459772 0.000000 2.284027 6.429944 7.170878 5.974103 4.286008 4.896694 2.293024 3.721774 4.747170 1.432864 0.000000 1.388484 6.040007 7.211136 6.459779 5.033057 5.369020 2.270147 3.564924 4.834150 2.272059 1.392369 0.000000 4.835310 1.402561 1.249712 2.830714 3.601380 2.498844 3.906772 2.513245 1.494094 4.922577 6.157038 6.075287 0.000000 6.050867 1.483368 2.729621 5.075053 6.012967 4.915795 5.606387 4.211530 3.745986 6.869654 7.885409 7.428972 2.433618 0.000000 2.432417 2.269971 3.837968 4.359637 3.995395 3.440717 2.119885 1.097531 2.074555 3.506314 4.309448 3.797142 2.616828 3.641134 0.000000 3.344941 5.721022 5.739493 4.111950 2.172044 3.077391 2.212895 3.120384 3.504941 1.085519 2.262979 3.326157 4.987027 7.165763 4.123747 0.000000 3.331165 7.490148 8.110495 6.702194 4.904081 5.673316 3.346211 4.763798 5.703454 2.258308 1.087766 2.216286 7.148080 8.951451 5.392483 2.742636 0.000000 2.104215 6.740584 8.110793 7.490324 6.117246 6.415789 3.277286 4.461781 5.786300 3.349553 2.282717 1.087074 6.938005 8.060831 4.499155 4.386507 2.787309 0.000000 6.106402 2.057345 3.795313 5.952873 6.785600 5.723018 5.915113 4.614502 4.436586 7.260413 8.126946 7.492936 3.314647 1.098664 3.831530 7.695559 9.211330 7.994875 0.000000 6.772491 2.129743 2.689177 4.932012 6.261268 5.056885 6.211052 4.802547 4.109736 7.400188 8.490839 8.127915 2.714051 1.102447 4.387006 7.595551 9.535831 8.806426 1.817103 0.000000 6.481731 2.132996 2.732015 5.420491 6.181558 5.187624 5.987163 4.600230 4.078990 7.204613 8.252049 7.841360 2.729785 1.102928 4.078995 7.445012 9.302932 8.490853 1.817546 1.798206 0.000000 C8H7NO5 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 0 190.08929999999992 AuxInfo=1/0/N:14,11,10,12,8,7,9,13,6,3,4,5,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;s1;s7;s6s8;s7;s10;s1s11;s2s3s9;s2;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1394259 0.4208716 0.3159456 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= 4851 NPrTT= 25515 LenC2= 4383 LenP2D= 15010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.79D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.528940440045 -738.586237981506 -0.057297541461 -738.564931150448 0.021306831058 -736.403518587415 2.161412563033 -736.403535429127 -0.000016841712 -736.501127455200 -0.097592026073 -734.973216662969 1.527910792231 -726.562203648419 8.411013014550 -737.755237340638 -11.193033692219 -734.690353732890 3.064883607748 -738.646647931948 -3.956294199058 -738.705323036754 -0.058675104807 -738.787453865295 -0.082130828541 -738.869112163608 -0.081658298313 -738.904156028312 -0.035043864704 -738.907113818810 -0.002957790498 -738.907997764024 -0.000883945215 -738.908057309109 -0.000059545085 -738.908075062303 -0.000017753194 -738.908076930793 -0.000001868489 -738.908077068673 -0.000000137881 -738.908077093130 -0.000000024457 -738.908077095836 -0.000000002706 -738.908077097124 -0.000000001288 -738.908077097343 -0.000000000219 -738.908077097378 -0.000000000036 -738.908077097383 -0.000000000005 -738.908077097 27 7.357576607903e+02 -3.438906949929e+03 1.110268262996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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=73096382. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 1.04D+03 2.24D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 6.63D+02 5.49D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 2.18D+00 1.69D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 1.59D-03 4.63D-03. 54 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 4.91D-07 6.57D-05. 15 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 3.64D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 4.24D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.61D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.943 17.637 121.161 3.872 -1.930 56.776 518.854 97.183 272.895 36.935 -8.487 111.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.200S 2017-06-20T02:01:15.000+02:00 -18.86192 -18.82293 -18.80432 -18.80215 -18.77561 -14.21466 -10.05065 -9.99936 -9.99438 -9.99133 -9.96962 -9.96184 -9.94371 -9.94252 -1.11266 -1.05035 -1.02366 -0.95669 -0.94598 -0.80084 -0.76434 -0.73482 -0.68176 -0.65588 -0.59410 -0.57560 -0.53745 -0.51427 -0.50749 -0.49251 -0.46343 -0.45207 -0.43790 -0.43455 -0.43123 -0.42692 -0.41676 -0.39146 -0.38683 -0.38162 -0.37281 -0.35271 -0.32323 -0.31088 -0.28243 -0.27387 -0.26990 -0.26041 -0.24508 -0.24120 -0.22832 -0.14533 -0.11211 -0.05010 -0.01605 0.02377 0.03229 0.04511 0.06912 0.08282 0.08759 0.09687 0.11017 0.13319 0.13791 0.14184 0.16071 0.16908 0.17720 0.18617 0.19799 0.21377 0.22460 0.23337 0.23986 0.24137 0.25577 0.26346 0.27202 0.27827 0.29200 0.30678 0.31204 0.32298 0.32673 0.32834 0.34294 0.36634 0.37355 0.38173 0.39052 0.40971 0.42202 0.42656 0.43914 0.45514 0.48388 0.50051 0.51992 0.54551 0.56603 0.57905 0.58723 0.62632 0.62991 0.64567 0.65806 0.69547 0.70765 0.73539 0.74584 0.75616 0.78673 0.80059 0.80783 0.82466 0.82991 0.84355 0.86169 0.88443 0.92235 0.94369 0.96315 0.97386 0.99589 1.02571 1.03970 1.08780 1.10026 1.14412 1.15673 1.25752 1.33564 1.35386 1.39125 1.53668 1.63529 1.70731 1.71121 1.73450 22.24007 22.39897 22.46990 22.49280 22.53391 22.58116 22.67430 22.70573 31.31860 41.44462 41.47696 41.48865 41.52750 41.54623 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 O O O O O N C C C C C C C C H H H H H H H -0.239947 -0.293411 -0.206570 -0.164343 -0.224131 0.030831 0.348995 -0.275152 0.170730 -0.338197 -0.261329 -0.139413 0.206142 -0.495857 0.291450 0.320816 0.266172 0.271379 0.235266 0.251412 0.245158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N C C C C C C C C -0.239947 -0.293411 -0.206570 -0.164343 -0.224131 0.030831 0.348995 0.016297 0.170730 -0.017382 0.004843 0.131966 0.206142 0.235979 0.00000 -1.45386040e+00 -2.10624253e+00 9.36889669e-03 2.16943344e+02 1.76373916e+01 1.21160891e+02 3.87231695e+00 -1.92952943e+00 5.67764683e+01 0.0004 0.0007 0.0010 4.1401 7.9908 8.7674 34.0577 62.3230 64.5288 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 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