Gaussian 09 GINC-KIMIK2069 CBGUSER 000141176 EM64L-G09RevD.01 14-Jul-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 138.1024 0 1 AuxInfo=1/0/N:10,4,7,8,5,6,11,9,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:20ON1C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;s1;s1;s3;s3;s5;s6;s7s8;s4;s2s9;s4;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3007.inp" -scrdir="/scratch/" chk=000141176.chk nprocshared=4 mem=3GB #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 000141176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 3 4 11 5 6 10 12 13 7 14 8 15 9 16 9 17 11 18 19 20 1.3612 1.4266 1.162 1.3949 1.3947 1.5138 1.0972 1.0956 1.3948 1.0867 1.3949 1.086 1.3948 1.0875 1.3948 1.0875 1.4288 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 1 1 1 10 10 12 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 4 4 4 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 5 6 6 10 12 13 12 13 13 7 14 14 8 15 15 9 16 16 9 17 17 8 11 11 18 19 20 19 20 20 117.0671 119.9676 120.0374 119.995 109.0089 111.8493 109.1812 107.4253 109.7712 109.575 120.0041 120.3123 119.6836 120.0053 122.3209 117.6521 119.9987 119.1308 120.8704 119.9965 119.172 120.8306 120.0004 119.9859 120.0137 110.9883 110.6111 110.629 108.7949 108.8217 106.8792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 2 2 11 11 9 9 16 16 -1 -2 180.0054 estimate D2E/DX2|estimate D2E/DX2 179.9921 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 4 4 3 3 3 1 1 6 6 1 1 5 5 1 1 1 12 12 12 13 13 13 3 3 14 14 3 3 15 15 5 5 16 16 6 6 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 10 12 13 7 14 7 14 8 15 8 15 18 19 20 18 19 20 18 19 20 9 16 9 16 9 17 9 17 8 11 8 11 7 11 7 11 150.0007 -29.9862 -150.6042 -31.9592 89.4853 -179.9767 -0.0085 0.0103 179.9784 179.9862 -1.748 -0.0008 178.265 -179.4077 -58.5468 59.6854 59.2135 -179.9255 -61.6933 -59.8627 60.9982 179.2304 -0.0146 179.9792 -179.9829 0.0109 -0.0044 179.6474 -178.3499 1.3019 0.0094 179.9678 -179.9843 -0.0259 0.0001 -179.9583 -179.6459 0.3958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3339 LenP2D= 11909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.49D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00553 0.02054 0.02153 0.02155 0.02157 0.02157 0.02157 0.02159 0.02163 0.02228 0.02238 0.05227 0.05590 0.05736 0.05799 0.06273 0.07642 0.10793 0.13639 0.14708 0.15948 0.15999 0.16002 0.16020 0.16084 0.16242 0.21358 0.22438 0.22738 0.23318 0.24111 0.25692 0.28450 0.30811 0.34037 0.34131 0.34236 0.34401 0.34473 0.35038 0.35103 0.35114 0.35247 0.36088 0.41350 0.42266 0.43121 0.46138 0.46371 0.46746 0.49125 0.55414 1.23871 RFO step: Lambda=-1.05400209D-06. 1 2 3 0.00118917 0.00000107 0.00000000 0.00000082 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.63430 2.80084 2.26144 2.68472 2.68419 2.88238 2.09519 2.09500 2.64884 2.06694 2.66163 2.06586 2.69565 2.06791 2.68386 2.06850 2.71646 2.08800 2.08465 2.08459 2.06500 2.01327 2.17484 2.09508 1.86238 1.90487 1.90471 1.94482 1.94524 1.90091 2.09648 2.06989 2.11681 2.08704 2.11672 2.07943 2.10094 2.09537 2.08687 2.10759 2.09058 2.08502 2.07924 2.10132 2.10262 1.91992 1.93232 1.93292 1.89338 1.89338 1.89089 3.14056 3.14266 -3.14049 0.00098 3.13821 -1.04136 1.03418 3.14108 -0.00039 -0.00039 3.14132 -3.14082 0.00058 0.00064 -3.14115 -3.13644 -1.04395 1.05389 1.06893 -3.12177 -1.02393 -1.05858 1.03390 3.13175 0.00000 3.14158 3.14147 -0.00014 -0.00049 3.14108 3.14129 -0.00032 0.00014 -3.14117 -3.14143 0.00044 0.00011 3.14142 -3.14147 -0.00015 0.00008 -0.00021 0.00071 0.00009 0.00001 0.00004 0.00007 0.00013 -0.00005 -0.00001 -0.00013 0.00003 0.00006 0.00004 0.00018 0.00002 -0.00013 0.00006 -0.00003 -0.00002 -0.00010 -0.00012 0.00003 0.00009 -0.00002 -0.00001 0.00003 0.00006 0.00001 -0.00006 -0.00003 -0.00003 0.00006 -0.00007 -0.00009 0.00017 -0.00001 0.00006 -0.00005 0.00005 0.00004 -0.00009 -0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00006 0.00001 0.00002 0.00007 0.00002 -0.00007 0.00002 0.00002 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00018 0.00013 0.00003 0.00002 -0.00003 0.00005 0.00011 -0.00002 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00010 0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00038 -0.00019 0.00009 0.00011 -0.00032 0.00000 -0.00005 0.00021 0.00018 -0.00004 -0.00005 -0.00001 0.00006 -0.00009 -0.00010 0.00019 0.00002 0.00004 -0.00006 0.00005 0.00004 -0.00009 -0.00003 0.00000 0.00002 -0.00026 0.00008 0.00004 0.00000 0.00002 0.00012 0.00065 -0.00022 0.00043 0.00008 -0.00095 -0.00088 -0.00095 -0.00019 -0.00024 0.00014 0.00010 0.00014 0.00001 -0.00023 -0.00036 -0.00020 -0.00031 -0.00009 -0.00013 -0.00024 -0.00001 -0.00036 -0.00047 -0.00024 0.00007 -0.00011 0.00011 -0.00007 0.00010 0.00005 0.00023 0.00017 -0.00020 -0.00011 -0.00001 0.00008 0.00011 0.00002 0.00016 0.00007 0.00027 -0.00038 0.00049 0.00019 0.00004 0.00018 0.00017 0.00031 -0.00009 -0.00004 -0.00028 0.00003 0.00009 0.00010 0.00033 0.00005 -0.00032 0.00019 -0.00011 -0.00008 0.00017 -0.00037 0.00012 0.00024 0.00042 0.00008 0.00036 0.00015 -0.00022 -0.00076 -0.00007 -0.00021 0.00028 -0.00028 -0.00057 0.00084 -0.00005 0.00037 -0.00032 0.00022 0.00030 -0.00052 -0.00007 0.00004 0.00003 0.00008 -0.00024 -0.00039 -0.00001 0.00003 0.00056 -0.00049 -0.00058 -0.00035 0.00040 0.00227 0.00274 0.00208 0.00013 0.00030 -0.00058 -0.00040 -0.00033 -0.00025 0.00044 0.00052 -0.00180 -0.00192 -0.00164 -0.00224 -0.00237 -0.00208 -0.00122 -0.00134 -0.00106 0.00027 0.00028 0.00009 0.00009 0.00000 0.00010 -0.00008 0.00002 0.00016 -0.00044 0.00016 -0.00044 -0.00030 0.00031 -0.00040 0.00020 0.00023 -0.00056 0.00062 0.00022 0.00005 0.00015 0.00022 0.00042 -0.00011 -0.00004 -0.00031 0.00006 0.00014 0.00012 0.00043 0.00006 -0.00036 0.00018 -0.00009 -0.00007 -0.00021 -0.00056 0.00021 0.00035 0.00011 0.00008 0.00032 0.00036 -0.00004 -0.00080 -0.00012 -0.00022 0.00034 -0.00036 -0.00067 0.00103 -0.00003 0.00041 -0.00038 0.00027 0.00034 -0.00061 -0.00010 0.00005 0.00006 -0.00018 -0.00016 -0.00036 -0.00001 0.00005 0.00068 0.00016 -0.00080 0.00009 0.00047 0.00132 0.00186 0.00113 -0.00007 0.00006 -0.00044 -0.00030 -0.00019 -0.00024 0.00022 0.00017 -0.00200 -0.00223 -0.00172 -0.00237 -0.00260 -0.00209 -0.00157 -0.00181 -0.00130 0.00034 0.00016 0.00021 0.00002 0.00010 0.00015 0.00015 0.00020 -0.00003 -0.00055 0.00015 -0.00037 -0.00019 0.00033 -0.00024 0.00027 2.63452 2.80028 2.26207 2.68494 2.68425 2.88253 2.09541 2.09542 2.64873 2.06689 2.66132 2.06592 2.69579 2.06803 2.68429 2.06856 2.71610 2.08818 2.08456 2.08452 2.06479 2.01271 2.17505 2.09543 1.86249 1.90495 1.90502 1.94518 1.94520 1.90012 2.09636 2.06967 2.11715 2.08667 2.11605 2.08047 2.10091 2.09578 2.08649 2.10786 2.09091 2.08441 2.07914 2.10137 2.10267 1.91974 1.93216 1.93256 1.89337 1.89343 1.89157 3.14072 3.14187 -3.14040 0.00145 3.13952 -1.03951 1.03530 3.14101 -0.00033 -0.00083 3.14102 -3.14101 0.00034 0.00085 -3.14098 -3.13844 -1.04619 1.05217 1.06656 -3.12437 -1.02602 -1.06015 1.03209 3.13045 0.00034 -3.14145 -3.14151 -0.00012 -0.00040 3.14123 3.14143 -0.00012 0.00011 3.14147 -3.14128 0.00007 -0.00008 -3.14144 3.14147 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000708 0.000094 0.005123 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.458301e-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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 3 4 11 5 6 10 12 13 7 14 8 15 9 16 9 17 11 18 19 20 1.394 1.4821 1.1967 1.4207 1.4204 1.5253 1.1087 1.1086 1.4017 1.0938 1.4085 1.0932 1.4265 1.0943 1.4202 1.0946 1.4375 1.1049 1.1031 1.1031 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 3 1 1 5 1 1 1 10 10 12 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 4 4 4 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 5 6 6 10 12 13 12 13 13 7 14 14 8 15 15 9 16 16 9 17 17 8 11 11 18 19 20 19 20 20 118.3157 115.3518 124.6093 120.039 106.7066 109.1409 109.1316 111.43 111.4543 108.9142 120.1194 118.5962 121.2844 119.5784 121.2789 119.1427 120.3753 120.0561 119.5687 120.7559 119.7812 119.4629 119.132 120.397 120.4711 110.0031 110.714 110.748 108.4826 108.4826 108.3401 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A32 2 11 9 16 -1 179.941 -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 4 4 3 3 3 1 1 6 6 1 1 5 5 1 1 1 12 12 12 13 13 13 3 3 14 14 3 3 15 15 5 5 16 16 6 6 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 10 12 13 7 14 7 14 8 15 8 15 18 19 20 18 19 20 18 19 20 9 16 9 16 9 17 9 17 8 11 8 11 7 11 7 -179.9366 0.056 179.8061 -59.6657 59.254 179.9705 -0.0224 -0.0224 179.9847 -179.9558 0.0332 0.0364 -179.9746 -179.7045 -59.8142 60.3834 61.2454 -178.8642 -58.6666 -60.6521 59.2383 179.4359 0.0 -180.0009 -180.0073 -0.0082 -0.0283 179.9706 179.9825 -0.0186 0.0082 180.0242 -179.9909 0.0251 0.0061 -180.0099 180.0071 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:10,4,7,8,5,6,11,9,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:20ON1C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;s1;s1;s3;s3;s5;s6;s7s8;s4;s2s9;s4;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.741819 0.000000 1.361246 5.380573 0.000000 1.426620 7.499677 2.378144 0.000000 2.386548 4.836214 1.394884 3.614100 0.000000 2.387258 4.836555 1.394735 2.784044 2.415820 0.000000 3.658489 3.502902 2.416026 4.750046 1.394845 2.789655 0.000000 3.659019 3.503268 2.415990 4.153642 2.789651 1.394936 2.415928 0.000000 4.151006 2.590813 2.789760 4.965727 2.415912 2.415973 1.394829 1.394839 0.000000 2.394544 8.828072 3.603907 1.513842 4.597477 4.250134 5.861768 5.593600 6.279825 0.000000 5.579828 1.161990 4.218583 6.357541 3.722398 3.722700 2.445239 2.445591 1.428822 7.681668 0.000000 2.098629 7.123425 2.536877 1.097217 3.736476 2.604591 4.672717 3.828538 4.709850 2.119062 6.022773 0.000000 2.064584 7.783308 2.882051 1.095553 4.226002 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0.26543 -0.17027 -0.29694 0.01284 -0.34027 -0.31717 0.28093 -0.44268 -0.05747 0.17503 0.46078 0.51210 0.26525 -0.10270 -0.34694 -0.21752 -0.15253 -0.10299 -0.06109 -0.03737 -0.01340 1.09780 -0.08109 0.20562 -0.62895 0.58404 -0.86508 0.02061 0.52443 -0.35949 1.64048 -1.36872 0.62607 -0.07922 0.10849 0.08383 -0.30492 -0.38916 0.02988 0.01591 0.09566 0.06687 -0.03279 -0.08371 -0.02430 0.00312 0.00336 -0.13066 -0.00024 0.01577 -0.00065 0.00123 0.00020 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 C 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 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 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 C 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 1.13220 0.85947 0.93798 0.88644 1.01224 1.19311 1.27283 0.17030 0.33370 0.43920 1.16035 0.82968 0.94575 0.74401 1.08352 0.81767 0.84014 0.15512 0.20747 0.22221 1.17440 0.81400 0.78116 0.24902 0.78938 0.97120 0.80533 -0.03581 -0.09106 0.17898 1.17433 0.81422 0.74800 0.58932 0.86301 0.81598 0.94243 0.05538 0.09985 0.16419 1.17431 0.81409 0.75073 0.52899 0.92371 0.93931 0.78582 0.04343 0.16653 0.23475 1.17428 0.81410 0.74940 0.51146 0.93342 0.92885 0.79938 0.04667 0.13113 0.26869 1.17437 0.81401 0.75589 0.54496 0.93253 0.93666 0.75493 0.10903 0.10899 0.22751 1.17437 0.81396 0.75334 0.56772 0.92685 0.94460 0.75255 0.09603 0.14111 0.22044 1.17422 0.81406 0.75454 0.36422 0.87492 0.94421 0.84851 -0.08638 -0.31021 0.20706 1.17419 0.81431 0.72703 0.67740 0.87978 0.92437 0.93234 0.13476 0.19808 0.22425 1.17455 0.81360 0.78509 0.30076 0.96454 0.79905 0.80220 0.15572 0.26720 0.20716 0.51872 0.26626 0.52144 0.26217 0.51397 0.22306 0.51858 0.22051 0.51640 0.21991 0.51698 0.22330 0.51167 0.27444 0.51223 0.25375 0.51192 0.25754 5.6295 -0.8501 0.3191 5.7023 -81.0435 -56.9221 -66.5492 -6.6661 3.3887 1.4024 -12.8719 11.2495 1.6224 -6.6661 3.3887 1.4024 128.8203 6.0220 -2.3599 -12.7261 -0.9253 -3.4572 -6.9398 0.3327 -1.5374 -0.2649 -3241.3374 -315.1872 -111.5293 -77.6739 41.6020 9.0820 3.1560 -14.5727 -2.4663 -495.9119 -473.4802 -82.1746 3.7975 -5.0594 3.4280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,4,7,8,5,6,11,9,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:20ON1C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;s1;s1;s3;s3;s5;s6;s7s8;s4;s2s9;s4;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.860314 0.000000 1.394009 5.470124 0.000000 1.482140 7.750348 2.469827 0.000000 2.378569 4.913762 1.420692 3.744339 0.000000 2.492008 4.919693 1.420414 2.906965 2.460953 0.000000 3.676331 3.573991 2.445757 4.913854 1.401706 2.835170 0.000000 3.752422 3.571189 2.444674 4.314635 2.826843 1.408471 2.454477 0.000000 4.226754 2.634194 2.835931 5.158151 2.453928 2.459017 1.426478 1.420237 0.000000 2.413092 9.158107 3.727176 1.525289 4.779271 4.401209 6.088499 5.801117 6.534527 0.000000 5.663839 1.196705 4.273421 6.568468 3.767376 3.772664 2.485221 2.480732 1.437490 7.965298 0.000000 2.122182 7.673731 2.754875 1.108726 4.076915 2.851228 5.105118 4.197043 5.167979 2.188958 6.522589 0.000000 2.121989 7.667524 2.751796 1.108626 4.074252 2.846151 5.101206 4.191286 5.162770 2.189187 6.516885 1.804217 0.000000 2.558668 5.748540 2.168462 4.038792 1.093775 3.441859 2.180232 3.920333 3.454055 4.760971 4.662168 4.505713 4.504456 0.000000 2.787927 5.725753 2.196617 2.604040 3.459674 1.093208 3.928282 2.163001 3.441735 4.120590 4.642056 2.362168 2.357072 4.353072 0.000000 4.545538 3.552965 3.438745 5.876370 2.167654 3.929450 1.094290 3.445391 2.184695 6.945863 2.709190 6.107832 6.104269 2.517791 5.022535 0.000000 4.654258 3.548806 3.437392 4.973017 3.921437 2.171050 3.445971 1.094605 2.178192 6.495133 2.702750 4.726153 4.719873 5.014935 2.484531 4.349155 0.000000 3.386252 9.914440 4.598934 2.168031 5.763724 5.036207 7.020407 6.442302 7.326134 1.104921 8.735062 2.537840 2.534325 5.827908 4.536178 7.928730 7.004968 0.000000 2.662658 9.400284 3.990698 2.175715 4.868736 4.818603 6.209986 6.174694 6.783257 1.103147 8.210073 3.105532 2.535177 4.705271 4.663962 6.988293 6.932330 1.791815 0.000000 2.667888 9.408615 3.996888 2.176122 4.876835 4.823186 6.218402 6.180452 6.790723 1.103118 8.217957 2.531770 3.105985 4.713918 4.666127 6.997391 6.937300 1.791791 1.788746 0.000000 4.5512171 0.4686501 0.4272345 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3327 LenP2D= 11784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.63D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.497233526216 -477.536325385933 -0.039091859717 -477.601453234350 -0.065127848417 -477.347326158056 0.254127076294 -477.640849732897 -0.293523574841 -477.662704374108 -0.021854641211 -477.663156361870 -0.000451987762 -477.663197529696 -0.000041167826 -477.663203036137 -0.000005506441 -477.663252019682 -0.000048983545 -477.663251477250 0.000000542432 -477.663252262768 -0.000000785518 -477.663252287907 -0.000000025139 -477.663252318893 -0.000000030986 -477.663252320891 -0.000000001998 -477.663252320950 -0.000000000058 -477.663252320953 -0.000000000003 -477.663252320958 -0.000000000005 -477.663252321 18 4.759743058499e+02 -2.187599228666e+03 6.961344827384e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21482158e+00 -3.34467611e-01 1.25532814e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009105555 0.032007845 -0.001476189 -0.074901238 -0.007939425 0.007102779 -0.003156422 -0.007339674 -0.001636498 0.021675713 -0.016968360 0.006318344 -0.001905404 0.016885362 -0.000696277 -0.011477639 -0.018621315 -0.000755684 0.006234498 0.016966053 -0.000500564 0.006633695 -0.014061698 -0.001954030 -0.021311174 -0.003889019 0.002395507 0.003469528 0.009118843 -0.003378341 0.064922454 0.006921048 -0.006057356 -0.008089475 -0.004124715 0.002584625 0.000116389 -0.008236622 -0.004802097 0.004421415 0.003412445 -0.000002017 0.005023404 -0.002320503 -0.000472584 -0.003826401 0.002565248 0.000836552 -0.003718894 -0.003299606 -0.000087463 0.003611201 -0.005526941 0.001764157 0.004059592 0.001749670 -0.004661988 -0.000886798 0.002701363 0.005479127 0.074901238 0.015456522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.676732810505 -477.676952191201 -0.000219380696 -477.676948658450 0.000003532752 -477.676955351630 -0.000006693181 -477.676957300163 -0.000001948533 -477.676950493916 0.000006806247 -477.676950614508 -0.000000120592 -477.676950558787 0.000000055720 -477.676950645515 -0.000000086728 -477.676950652068 -0.000000006553 -477.676950652578 -0.000000000510 -477.676950652616 -0.000000000038 -477.676950652627 -0.000000000011 -477.676950653 13 4.752265996259e+02 -2.166312474203e+03 6.859945424748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 C 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 1.13234 0.85933 0.94645 0.90703 0.98644 1.14402 1.29605 0.18489 0.33528 0.46592 1.16044 0.82964 0.95182 0.76438 1.05965 0.80833 0.83677 0.16232 0.21979 0.23651 1.17449 0.81404 0.78065 0.29509 0.77406 0.95840 0.79206 -0.04480 -0.09091 0.19304 1.17443 0.81421 0.74861 0.61216 0.82332 0.78890 0.96604 0.04785 0.09626 0.17790 1.17434 0.81412 0.75082 0.54466 0.91731 0.92906 0.78298 0.04264 0.15244 0.24161 1.17431 0.81416 0.74755 0.51927 0.92344 0.91566 0.80163 0.04312 0.11673 0.27893 1.17442 0.81404 0.75620 0.55563 0.92816 0.92618 0.74635 0.10435 0.10788 0.23104 1.17441 0.81398 0.75362 0.58181 0.91669 0.93717 0.74580 0.08821 0.13068 0.22725 1.17427 0.81412 0.75175 0.39368 0.86496 0.92945 0.84331 -0.09287 -0.28782 0.22057 1.17421 0.81433 0.72523 0.69202 0.86279 0.91960 0.93890 0.12442 0.19591 0.23392 1.17460 0.81367 0.78708 0.33095 0.95317 0.78614 0.78982 0.13894 0.27143 0.21363 0.51442 0.27129 0.51448 0.27139 0.51033 0.23037 0.51535 0.23143 0.51323 0.22875 0.51340 0.23244 0.50710 0.28135 0.50804 0.25725 0.50812 0.25725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.257761 -0.029650 0.353885 -0.249672 -0.349969 -0.334790 -0.344243 -0.369632 0.388570 -0.681329 -0.259439 0.214286 0.214136 0.259303 0.253223 0.258024 0.254153 0.211559 0.234713 0.234636 0.00000 2.45061208e+00 -4.09564275e-01 1.46549072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2288 -1.0410 0.3725 6.3262 -80.3375 -57.1583 -66.9681 -6.8796 -1.0544 -0.0546 -12.1829 10.9964 1.1865 -6.8796 -1.0544 -0.0546 157.2584 4.5128 -6.5328 -10.9372 -2.6909 8.6669 -3.1569 0.4003 -2.2433 -0.7327 -3437.8866 -325.6524 -96.6105 -74.4587 -130.0541 11.8233 -2.8170 -93.5170 -5.7843 -524.8310 -500.4956 -83.2256 -7.3881 -30.2286 7.1204 0 -477.6769507 7.387E-9 1.804E-4 -9.0576687,8.175526,0.8821426,-5.1148142,-0.7839438,-0.0405755 C01 [X(C9H9N1O1)] 2.4506121 -0.4095643 0.1465491 @ 0.000224029 -0.000037692 0.000037551 -0.000704573 -0.000072854 -0.000016281 -0.000086940 -0.000211842 -0.000028453 -0.000120699 0.000339604 0.000071018 -0.000073250 0.000149063 0.000011533 -0.000227887 -0.000169769 -0.000006854 0.000169491 0.000045375 0.000005140 0.000352219 -0.000006184 0.000028976 -0.000343026 0.000039756 -0.000012328 0.000069391 0.000182477 -0.000012866 0.000835894 0.000108531 0.000001306 -0.000056594 -0.000110322 -0.000002947 -0.000017665 -0.000114170 -0.000080818 0.000033748 -0.000027967 0.000003519 0.000116258 0.000047892 0.000012139 -0.000065299 0.000002964 -0.000010624 -0.000069389 0.000010575 0.000000726 0.000023299 -0.000058624 0.000012824 -0.000016492 -0.000073144 -0.000023906 -0.000042514 -0.000043671 0.000010345 138.1024 AuxInfo=1/0/N:10,4,7,8,5,6,11,9,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:20ON1C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;s1;s1;s3;s3;s5;s6;s7s8;s4;s2s9;s4;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000141176 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,4,7,8,5,6,11,9,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:20ON1C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;s1;s1;s3;s3;s5;s6;s7s8;s4;s2s9;s4;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3565.inp" -scrdir="/scratch/" chk=000141176-Freq.chk nprocshared=4 mem=3GB #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 000141176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000824 0.000183 0.015469 0.003769 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.651462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.4143831817 128 300 128 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,4,7,8,5,6,11,9,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:20ON1C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;s1;s1;s3;s3;s5;s6;s7s8;s4;s2s9;s4;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.860314 0.000000 1.394009 5.470123 0.000000 1.482141 7.750348 2.469828 0.000000 2.378569 4.913762 1.420692 3.744339 0.000000 2.492008 4.919693 1.420414 2.906966 2.460952 0.000000 3.676331 3.573991 2.445756 4.913854 1.401706 2.835169 0.000000 3.752422 3.571189 2.444674 4.314635 2.826843 1.408471 2.454477 0.000000 4.226754 2.634193 2.835931 5.158152 2.453928 2.459017 1.426479 1.420237 0.000000 2.413092 9.158106 3.727176 1.525288 4.779270 4.401209 6.088498 5.801117 6.534527 0.000000 5.663839 1.196704 4.273420 6.568468 3.767376 3.772664 2.485221 2.480732 1.437489 7.965298 0.000000 2.122182 7.673730 2.754875 1.108726 4.076915 2.851228 5.105117 4.197043 5.167979 2.188958 6.522589 0.000000 2.121989 7.667523 2.751796 1.108627 4.074251 2.846151 5.101206 4.191285 5.162770 2.189187 6.516884 1.804217 0.000000 2.558668 5.748539 2.168462 4.038792 1.093776 3.441859 2.180232 3.920333 3.454056 4.760971 4.662168 4.505713 4.504456 0.000000 2.787927 5.725753 2.196618 2.604040 3.459674 1.093209 3.928283 2.163001 3.441736 4.120590 4.642057 2.362167 2.357071 4.353073 0.000000 4.545538 3.552965 3.438744 5.876370 2.167654 3.929450 1.094290 3.445391 2.184696 6.945863 2.709190 6.107833 6.104269 2.517791 5.022536 0.000000 4.654258 3.548805 3.437392 4.973017 3.921437 2.171051 3.445971 1.094605 2.178192 6.495133 2.702750 4.726153 4.719873 5.014936 2.484532 4.349156 0.000000 3.386253 9.914440 4.598935 2.168031 5.763724 5.036207 7.020406 6.442302 7.326134 1.104921 8.735062 2.537840 2.534326 5.827908 4.536177 7.928731 7.004968 0.000000 2.662658 9.400284 3.990699 2.175715 4.868736 4.818603 6.209986 6.174694 6.783258 1.103148 8.210073 3.105533 2.535177 4.705271 4.663962 6.988293 6.932330 1.791815 0.000000 2.667888 9.408615 3.996889 2.176122 4.876835 4.823186 6.218402 6.180452 6.790724 1.103117 8.217958 2.531771 3.105985 4.713919 4.666127 6.997391 6.937300 1.791791 1.788746 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:10,4,7,8,5,6,11,9,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:20ON1C3CC3C3C3C3C3CC2HHHHHHHHH/rB:;s1;s1;s3;s3;s5;s6;s7s8;s4;s2s9;s4;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 4.5512173 0.4686501 0.4272345 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= 3570 NPrTT= 18403 LenC2= 3327 LenP2D= 11784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.63D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.522864204498 -477.548398885281 -0.025534680783 -477.603550103182 -0.055151217901 -477.412037399589 0.191512703594 -477.663970744963 -0.251933345375 -477.676228381152 -0.012257636189 -477.676865200679 -0.000636819527 -477.676943665993 -0.000078465314 -477.676949177617 -0.000005511624 -477.676938790048 0.000010387569 -477.676935401343 0.000003388705 -477.676939105209 -0.000003703866 -477.676939193499 -0.000000088290 -477.676939219605 -0.000000026106 -477.676939221674 -0.000000002069 -477.676939221738 -0.000000000063 -477.676939221741 -0.000000000004 -477.676939221747 -0.000000000005 -477.676939222 18 4.752266873881e+02 -2.166312688523e+03 6.859946787319e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164219. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 4.49D+02 1.73D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 2.45D+02 4.54D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 1.07D+00 2.13D-01. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 3.08D-04 3.04D-03. 41 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 1.44D-07 5.94D-05. 7 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 2.00D-11 5.06D-07. 1 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 2.08D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 9.34D-15 Solved reduced A of dimension 289 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.669 -1.392 94.295 0.063 0.009 51.534 353.772 -12.634 187.650 0.221 0.011 76.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT505.500S 2017-07-14T22:57:11.000+02:00 -18.81022 -14.01122 -9.98863 -9.97305 -9.95105 -9.94509 -9.93628 -9.93399 -9.92913 -9.92453 -9.90627 -0.98701 -0.83401 -0.80017 -0.72972 -0.70378 -0.69133 -0.60452 -0.58150 -0.55814 -0.51399 -0.49137 -0.44728 -0.44625 -0.41884 -0.39977 -0.38129 -0.37406 -0.37120 -0.35419 -0.34610 -0.33895 -0.32034 -0.29876 -0.29755 -0.29108 -0.27995 -0.25134 -0.21262 -0.07447 -0.05983 -0.01114 0.03154 0.03681 0.06640 0.07781 0.09471 0.10266 0.10495 0.13362 0.14215 0.14460 0.14868 0.16099 0.17114 0.17464 0.18180 0.19176 0.19827 0.24190 0.25241 0.25679 0.26813 0.27099 0.27593 0.28486 0.29615 0.30025 0.31209 0.32350 0.34159 0.34793 0.36880 0.37822 0.38188 0.38243 0.39872 0.41030 0.41417 0.43093 0.43195 0.44732 0.46225 0.49029 0.49265 0.51936 0.59049 0.60425 0.60962 0.61932 0.64963 0.68744 0.69413 0.74621 0.79882 0.81376 0.84967 0.85470 0.89891 0.91493 0.93789 0.96374 0.97442 1.02608 1.04325 1.05575 1.06385 1.06560 1.08250 1.12744 1.16434 1.24730 1.26983 1.32458 1.33977 1.44917 1.77412 22.24598 22.48195 22.49244 22.54774 22.57499 22.61273 22.64892 22.69395 22.75334 31.48762 41.54445 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 O N C C C C C C C C C H H H H H H H H H -0.257781 -0.029634 0.353864 -0.249664 -0.349941 -0.334757 -0.344261 -0.369643 0.388618 -0.681324 -0.259467 0.214280 0.214133 0.259299 0.253218 0.258015 0.254145 0.211558 0.234710 0.234633 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.257781 -0.029634 0.353864 0.178750 -0.090642 -0.081539 -0.086246 -0.115498 0.388618 -0.000423 -0.259467 0.00000 -2.45981397e+00 -3.79045949e-01 -9.47097026e-04 1.83668899e+02 -1.39223552e+00 9.42948801e+01 6.26763476e-02 8.96391509e-03 5.15336272e+01 -6.3397 -0.0007 -0.0003 0.0002 6.0948 7.0316 49.8776 111.6874 113.4490 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 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 49.8769 111.6871 113.4473 123.6496 180.9345 244.8902 265.8559 297.9609 392.4513 410.6673 468.0168 493.8961 546.9847 556.3720 638.3870 692.1185 731.7099 794.5794 812.2032 833.7052 846.2549 899.4486 954.9838 972.6179 1001.4091 1031.8970 1114.7346 1121.6173 1134.6046 1180.3481 1204.2088 1237.8719 1263.4155 1304.6846 1356.4991 1369.0001 1401.8018 1429.7128 1461.9778 1475.3261 1485.7552 1498.8673 1564.6452 1620.0636 2175.3239 2964.2190 2999.3739 3025.6302 3097.3162 3108.4452 3152.2267 3155.4535 3175.3504 3178.7025 4.2987 5.4735 2.5466 3.1135 4.5387 1.2829 4.7864 4.2899 4.2685 2.9753 5.1062 6.4524 6.9590 3.0322 7.0737 5.3283 3.7461 5.0693 1.2161 1.1534 1.5967 3.5638 1.3696 1.3504 2.7597 2.6984 1.9273 1.4601 1.4370 1.3066 2.9597 3.5582 1.1412 1.2846 2.8894 1.6043 1.2640 4.1415 1.0396 1.1214 1.1627 1.9674 7.1165 6.2534 12.6276 1.0554 1.0364 1.1079 1.0990 1.1016 1.0890 1.0887 1.0960 1.0974 0.0063 0.0402 0.0193 0.0280 0.0875 0.0453 0.1993 0.2244 0.3873 0.2956 0.6590 0.9273 1.2267 0.5530 1.6985 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