Gaussian 09 GINC-KIMIK2025 CBGUSER 000143016 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:8,5,4,11,9,10,3,6,7,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s6;s7;s9s10;s3;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22687.inp" -scrdir="/scratch/" chk=000143016.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 000143016 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 2 3 5 6 7 4 12 8 13 14 15 16 17 9 18 10 19 20 21 22 11 23 11 24 25 1.4846 1.3482 1.5047 1.3802 1.38 1.503 1.0899 1.5201 1.0951 1.0964 1.0953 1.0957 1.0928 1.3949 1.0864 1.3949 1.0864 1.0952 1.0953 1.0948 1.3948 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 6 1 1 4 3 3 3 8 8 13 1 1 1 15 15 16 2 2 9 2 2 10 4 4 4 20 20 21 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 3 5 5 6 7 7 4 12 12 8 13 14 13 14 14 15 16 17 16 17 17 9 18 18 10 19 19 20 21 22 21 22 22 11 23 23 11 24 24 10 25 25 119.6175 116.1858 124.1958 118.9181 118.9276 122.1543 127.0112 118.557 114.4286 111.3263 111.3296 108.5306 110.1021 109.5255 105.855 110.2504 110.4223 113.3224 108.1925 107.7384 106.716 118.9241 121.6782 119.3977 118.9243 121.6795 119.3962 111.3983 111.2095 110.1434 108.1115 107.9212 107.9244 119.9958 120.0042 120.0 119.9987 120.0112 119.99 120.0027 120.0013 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 3 5 5 2 2 5 5 2 2 2 3 3 3 1 1 7 7 1 1 6 6 1 1 1 12 12 12 3 3 3 13 13 13 14 14 14 2 2 18 18 2 2 19 19 6 6 23 23 7 7 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 7 6 7 4 12 4 12 15 16 17 15 16 17 9 18 9 18 10 19 10 19 8 13 14 8 13 14 20 21 22 20 21 22 20 21 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 89.999 -90.024 -89.6529 90.324 -179.9998 -0.682 -0.3774 178.9404 -67.5244 51.9783 171.632 112.8414 -127.6559 -8.0022 179.9746 0.0187 -0.0016 -179.9575 -179.969 -0.0303 0.0072 179.9459 89.9949 -33.2719 -149.3895 -89.3471 147.3861 31.2686 -61.9979 58.6799 178.2822 61.9671 -177.355 -57.7528 177.9731 -61.3491 58.2532 -0.0017 -179.9914 179.9552 -0.0345 -0.0097 179.9777 -179.9497 0.0377 -0.0008 -179.9954 179.9889 -0.0056 0.0066 -179.9989 -179.9808 0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4246 LenP2D= 14837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.02D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00226 0.00344 0.00460 0.01544 0.01809 0.02012 0.02144 0.02159 0.02163 0.02174 0.02206 0.02267 0.02279 0.02449 0.02821 0.04254 0.05590 0.05620 0.05680 0.07075 0.07199 0.08968 0.12795 0.14797 0.15796 0.15975 0.15999 0.16009 0.16020 0.16030 0.16056 0.16078 0.16131 0.16214 0.16441 0.21725 0.22004 0.22024 0.22501 0.23455 0.25090 0.29053 0.31404 0.32094 0.32603 0.33843 0.34102 0.34187 0.34228 0.34269 0.34288 0.34508 0.34554 0.34964 0.35161 0.35271 0.35281 0.35321 0.35586 0.36287 0.42158 0.42462 0.43913 0.46544 0.48285 0.49767 0.51903 0.62730 RFO step: Lambda=-9.38270958D-08. 1 2 3 0.00167272 0.00000334 0.00000000 0.00000322 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.83261 2.59055 2.87681 2.69171 2.69512 2.85985 2.08059 2.93622 2.08737 2.09784 2.08975 2.09333 2.08063 2.66858 2.06948 2.66408 2.07034 2.08765 2.08975 2.08948 2.66987 2.07141 2.67454 2.07151 2.07050 2.10444 2.03431 2.14423 2.10971 2.12541 2.04794 2.24495 2.05377 1.98342 1.95587 1.94980 1.89948 1.90689 1.89099 1.85728 1.93766 1.94264 1.95639 1.86811 1.88589 1.86921 2.11869 2.09016 2.07423 2.11828 2.08538 2.07902 1.93351 1.93686 1.93632 1.87969 1.89105 1.88442 2.10112 2.08775 2.09432 2.10168 2.08780 2.09359 2.07832 2.10275 2.10204 2.69640 -0.46245 -0.42413 2.70020 -3.13600 -0.04698 -0.01683 3.07219 -0.86228 1.21684 -2.97324 2.30090 -1.90316 0.18993 -3.13139 -0.00629 0.02673 -3.13137 3.13078 -0.04518 -0.02749 3.07973 1.99085 -0.15569 -2.20133 -1.09992 3.03672 0.99108 -1.09906 0.98809 3.08304 1.07154 -3.12449 -1.02954 3.08816 -1.10787 0.98708 -0.00945 3.13163 -3.13469 0.00639 0.01097 3.13568 -3.09637 0.02834 -0.00804 -3.13658 3.13407 0.00553 0.00728 3.13583 -3.11737 0.01118 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00007 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00008 0.00000 -0.00002 0.00002 0.00012 -0.00004 -0.00009 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 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 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00005 0.00013 0.00000 -0.00024 0.00000 0.00003 -0.00003 0.00004 0.00001 0.00006 -0.00002 0.00005 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00009 -0.00004 0.00013 -0.00005 -0.00007 0.00013 0.00000 0.00000 0.00002 0.00023 -0.00011 -0.00015 0.00008 0.00006 -0.00013 0.00018 -0.00012 0.00010 0.00006 -0.00012 -0.00011 -0.00007 0.00006 0.00001 -0.00006 0.00012 -0.00006 0.00013 0.00009 0.00009 -0.00004 -0.00015 -0.00014 -0.00002 0.00005 -0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00002 -0.00174 -0.00161 -0.00155 -0.00142 -0.00035 0.00022 -0.00055 0.00002 0.00177 0.00188 0.00173 0.00196 0.00208 0.00192 0.00017 0.00025 0.00005 0.00013 -0.00022 -0.00023 -0.00010 -0.00011 -0.00023 -0.00042 -0.00011 -0.00078 -0.00097 -0.00066 0.00055 0.00064 0.00059 0.00062 0.00071 0.00066 0.00054 0.00064 0.00058 0.00004 0.00007 -0.00004 -0.00002 0.00006 0.00005 0.00006 0.00006 -0.00008 -0.00017 -0.00011 -0.00019 0.00003 0.00012 0.00004 0.00012 0.00006 -0.00009 -0.00003 0.00000 -0.00001 -0.00025 0.00003 0.00006 0.00000 0.00003 -0.00006 0.00004 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00010 -0.00002 -0.00011 -0.00004 0.00012 -0.00019 0.00007 -0.00009 0.00013 -0.00005 0.00002 -0.00005 0.00008 0.00006 -0.00006 0.00002 -0.00002 -0.00001 0.00001 -0.00006 0.00004 0.00001 0.00008 -0.00012 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00081 0.00070 0.00132 0.00121 0.00036 -0.00029 -0.00019 -0.00083 0.00267 0.00275 0.00265 0.00319 0.00327 0.00318 -0.00006 -0.00026 0.00004 -0.00016 0.00022 0.00014 0.00011 0.00004 -0.00049 -0.00064 -0.00075 0.00013 -0.00002 -0.00013 0.00002 0.00008 0.00005 0.00020 0.00026 0.00023 0.00034 0.00039 0.00037 -0.00016 -0.00010 0.00004 0.00010 -0.00016 -0.00014 -0.00008 -0.00006 0.00012 0.00018 0.00005 0.00012 0.00004 -0.00002 0.00002 -0.00005 0.00006 -0.00005 -0.00002 -0.00005 -0.00006 -0.00012 0.00003 -0.00018 0.00000 0.00005 -0.00009 0.00009 0.00006 0.00007 -0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00006 -0.00004 0.00008 -0.00004 -0.00006 0.00010 0.00010 -0.00001 -0.00010 0.00019 0.00001 -0.00033 0.00014 -0.00003 0.00000 0.00013 -0.00010 0.00005 0.00014 -0.00006 -0.00017 -0.00004 0.00003 0.00001 -0.00005 0.00007 -0.00002 0.00014 0.00017 -0.00003 -0.00004 -0.00012 -0.00013 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00093 -0.00091 -0.00023 -0.00021 0.00000 -0.00007 -0.00074 -0.00082 0.00444 0.00463 0.00438 0.00516 0.00535 0.00510 0.00011 -0.00001 0.00009 -0.00002 -0.00001 -0.00009 0.00001 -0.00007 -0.00073 -0.00106 -0.00086 -0.00065 -0.00099 -0.00079 0.00056 0.00072 0.00064 0.00082 0.00097 0.00089 0.00088 0.00103 0.00095 -0.00012 -0.00003 0.00000 0.00009 -0.00010 -0.00008 -0.00002 0.00000 0.00003 0.00001 -0.00005 -0.00008 0.00007 0.00009 0.00006 0.00008 2.83267 2.59049 2.87679 2.69166 2.69505 2.85973 2.08062 2.93604 2.08737 2.09789 2.08966 2.09341 2.08069 2.66865 2.06946 2.66415 2.07034 2.08764 2.08977 2.08950 2.66987 2.07142 2.67457 2.07151 2.07050 2.10438 2.03428 2.14431 2.10967 2.12536 2.04804 2.24505 2.05376 1.98333 1.95606 1.94981 1.89915 1.90703 1.89096 1.85728 1.93779 1.94254 1.95644 1.86825 1.88583 1.86904 2.11864 2.09019 2.07423 2.11823 2.08544 2.07901 1.93365 1.93703 1.93629 1.87965 1.89094 1.88429 2.10110 2.08776 2.09432 2.10167 2.08784 2.09355 2.07834 2.10276 2.10201 2.69547 -0.46336 -0.42436 2.69999 -3.13600 -0.04705 -0.01757 3.07137 -0.85784 1.22148 -2.96886 2.30605 -1.89782 0.19503 -3.13127 -0.00630 0.02682 -3.13139 3.13078 -0.04527 -0.02747 3.07966 1.99012 -0.15675 -2.20219 -1.10058 3.03573 0.99029 -1.09849 0.98881 3.08368 1.07236 -3.12353 -1.02865 3.08904 -1.10684 0.98803 -0.00956 3.13160 -3.13469 0.00648 0.01088 3.13559 -3.09638 0.02834 -0.00800 -3.13656 3.13402 0.00546 0.00735 3.13592 -3.11731 0.01126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000021 0.008801 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.219185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 2 3 5 6 7 4 12 8 13 14 15 16 17 9 18 10 19 20 21 22 11 23 11 24 25 1.499 1.3709 1.5223 1.4244 1.4262 1.5134 1.101 1.5538 1.1046 1.1101 1.1058 1.1077 1.101 1.4122 1.0951 1.4098 1.0956 1.1047 1.1059 1.1057 1.4128 1.0961 1.4153 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 6 1 1 4 3 3 3 8 8 13 1 1 1 15 15 16 2 2 9 2 2 10 4 4 4 20 20 21 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 3 5 5 6 7 7 4 12 12 8 13 14 13 14 14 15 16 17 16 17 17 9 18 18 10 19 19 20 21 22 21 22 22 11 23 23 11 24 24 10 25 25 120.5755 116.5576 122.8553 120.8775 121.7773 117.3382 128.626 117.6726 113.6416 112.0629 111.7154 108.8324 109.2567 108.3458 106.4142 111.0196 111.3053 112.0931 107.0348 108.0535 107.0976 121.3919 119.7571 118.8445 121.3685 119.4834 119.1193 110.7821 110.9741 110.9428 107.698 108.3494 107.9693 120.3851 119.619 119.9959 120.4171 119.6222 119.9536 119.0791 120.4785 120.4381 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 5 5 2 2 5 5 2 2 2 3 3 3 1 1 7 7 1 1 6 6 1 1 1 12 12 12 3 3 3 13 13 13 14 14 14 2 2 18 18 2 2 19 19 6 6 23 23 7 7 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 7 6 7 4 12 4 12 15 16 17 15 16 17 9 18 9 18 10 19 10 19 8 13 14 8 13 14 20 21 22 20 21 22 20 21 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 154.4924 -26.4966 -24.301 154.7099 -179.6796 -2.6916 -0.9644 176.0236 -49.4048 69.7201 -170.3542 131.8318 -109.0433 10.8824 -179.4152 -0.3606 1.5313 -179.4141 179.3807 -2.5889 -1.5749 176.4555 114.0672 -8.9205 -126.127 -63.0211 173.9913 56.7848 -62.9714 56.6134 176.6454 61.3949 -179.0202 -58.9882 176.9387 -63.4765 56.5555 -0.5413 179.4292 -179.6044 0.3661 0.6287 179.6611 -177.4087 1.6237 -0.4605 -179.7126 179.5691 0.317 0.4172 179.6696 -178.612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:8,5,4,11,9,10,3,6,7,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s6;s7;s9s10;s3;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484636 0.000000 1.348180 2.449510 0.000000 2.552673 3.889002 1.502994 0.000000 1.504736 2.537717 2.522324 3.098964 0.000000 2.467961 1.380205 3.282697 4.678661 3.345635 0.000000 2.467934 1.380031 3.282889 4.678856 3.351344 2.415957 0.000000 3.374252 4.649907 2.496277 1.520079 3.730080 5.069281 5.704524 0.000000 3.747106 2.390202 4.537196 5.988184 4.581950 1.394913 2.789806 6.418351 0.000000 3.747031 2.390029 4.537314 5.988318 4.586034 2.789712 1.394884 6.931029 2.416025 0.000000 4.244410 2.759775 5.048874 6.545431 5.090477 2.415934 2.416025 7.236381 1.394827 1.394920 0.000000 2.100057 2.624192 1.089884 2.191285 3.495492 3.296624 3.305281 3.039813 4.367554 4.374101 4.817417 0.000000 2.779011 4.222542 2.157663 1.095076 2.829062 5.159588 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0.01181 0.00872 -0.00255 -0.02837 0.00408 0.13524 -0.04981 0.01760 0.00119 0.05925 -0.02044 -0.02268 0.03724 -0.03658 0.02302 0.02974 0.00048 -0.04878 0.00478 -0.01164 0.03418 0.03618 0.15580 -0.08613 -0.00496 0.09843 -0.01125 0.03624 0.01091 0.04945 0.10357 -0.09843 0.10850 -0.06985 0.16355 0.01145 -0.01511 0.01674 -0.21824 0.05883 0.09574 -0.20191 0.09638 0.54816 0.49336 -0.34443 -0.32342 0.30637 0.75962 -0.61803 -0.13992 -0.00546 -0.03479 0.70579 0.02123 -0.00982 0.00857 0.00016 -0.00990 0.00379 -0.00177 -0.00084 -0.00029 0.00448 0.01134 -0.00107 0.00320 0.00091 0.00159 0.00132 -0.00033 -0.00071 -0.00004 0.00020 0.00031 -0.00004 -0.00738 0.00113 -0.00249 -0.00005 -0.00643 0.00127 -0.00616 0.00010 -0.00782 0.03779 0.04978 -0.07682 -0.00301 0.01629 0.02869 -0.01431 0.07945 0.01254 0.07525 -0.09984 -0.04630 0.01988 -0.11527 -0.00094 -0.04000 0.07032 -0.00055 0.00119 0.00057 0.00049 0.00103 0.00660 -0.02093 -0.65392 0.23715 -0.15187 -0.28063 -0.03125 -0.21816 -0.65642 -0.15140 0.18990 0.09643 -0.28622 0.16194 0.36700 0.12529 -0.13725 -0.20888 0.61221 0.28137 -0.02202 -0.42995 -0.61220 0.82915 0.05155 0.09638 -0.15080 0.42930 -0.03212 -0.51933 -0.74578 -0.60427 0.42726 0.56797 0.70150 0.60250 2.65007 -0.10520 0.18489 0.25122 0.71534 0.03941 -0.28840 -0.11653 0.03405 -0.18453 0.47761 -0.22272 0.53834 -0.13947 -0.53039 0.10308 -0.93533 3.42494 -1.85684 -0.07027 -0.46390 -0.06327 0.38112 0.09295 0.25339 0.57056 -0.25184 -0.84129 0.64438 -0.05084 0.09483 0.27021 -0.88687 0.29945 0.00505 -0.05480 0.31274 -0.33912 -1.41907 -1.41523 1.05781 1.09333 -1.31415 -2.33344 2.49985 0.33973 0.04925 0.05184 -2.23639 -0.09763 0.07819 -0.08530 -0.00189 0.10157 -0.01708 0.00956 0.04745 0.00593 -0.05393 -0.02400 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17437 0.81391 0.75063 0.42632 0.90709 0.78867 0.89438 -0.07227 0.19651 -0.08121 1.17431 0.81382 0.75817 0.39883 0.92137 0.92508 0.78674 -0.13064 -0.15873 0.17018 1.17442 0.81403 0.75114 0.49160 0.89594 0.78506 0.91806 0.02231 0.25341 0.16184 1.17422 0.81424 0.72652 0.62244 0.87534 0.89055 0.92826 0.10518 0.12089 0.19856 1.17417 0.81423 0.72538 0.72099 0.93425 0.92323 0.88785 0.23558 0.23179 0.18491 1.17434 0.81398 0.75262 0.52414 0.92736 0.92658 0.78733 0.10457 0.15864 0.24637 1.17434 0.81398 0.75267 0.52452 0.92308 0.93274 0.78525 0.06645 0.21531 0.22760 1.17424 0.81437 0.72917 0.66248 0.91214 0.88423 0.92187 0.19601 0.14802 0.23441 1.17439 0.81411 0.75654 0.50227 0.92228 0.92958 0.77196 0.00082 0.13518 0.22014 1.17439 0.81411 0.75663 0.50211 0.92642 0.92377 0.77364 0.04277 0.07771 0.23607 1.17438 0.81415 0.75493 0.51494 0.93842 0.90915 0.77999 0.14816 -0.00615 0.22183 0.52039 0.24183 0.51886 0.26784 0.51851 0.26985 0.51250 0.25231 0.51278 0.24940 0.51634 0.24762 0.51967 0.22714 0.51965 0.22760 0.51515 0.26322 0.51486 0.26360 0.51611 0.26913 0.52126 0.24857 0.52126 0.24856 0.52077 0.24781 0.3247 -0.0924 -0.2307 0.4089 -61.6378 -63.4984 -67.8648 -0.7674 -1.1396 -1.1863 2.6959 0.8352 -3.5311 -0.7674 -1.1396 -1.1863 -42.2360 -1.4000 3.8991 -18.8988 -1.5497 8.7637 0.0515 -0.3908 -0.1897 5.2439 -2295.9978 -387.2607 -311.3318 -33.1173 -15.8859 -16.1536 -10.4681 12.5093 -2.5474 -459.6847 -468.0954 -121.4618 -9.7386 -0.9029 0.6419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:8,5,4,11,9,10,3,6,7,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s6;s7;s9s10;s3;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498951 0.000000 1.370858 2.493311 0.000000 2.599927 3.948308 1.513367 0.000000 1.522341 2.569990 2.541880 3.143003 0.000000 2.543075 1.424394 3.749790 5.107342 2.964104 0.000000 2.555874 1.426195 2.998067 4.489874 3.859835 2.434912 0.000000 3.632777 4.847009 2.543820 1.553779 4.170173 5.898434 5.364134 0.000000 3.845784 2.473573 4.936356 6.373832 4.360407 1.412152 2.815800 7.118904 0.000000 3.852170 2.472790 4.389600 5.887691 5.011432 2.815056 1.409771 6.679913 2.437799 0.000000 4.367660 2.868752 5.204041 6.712490 5.224713 2.451244 2.451716 7.465322 1.412835 1.415306 0.000000 2.119754 2.663929 1.100999 2.199735 3.522463 4.013933 2.649230 2.866560 4.979431 3.958806 4.966790 0.000000 2.782940 4.267939 2.178855 1.104590 2.747497 5.252009 5.049370 2.183212 6.607850 6.445489 7.127611 3.116973 0.000000 3.319159 4.545571 2.146463 1.110131 3.951461 5.823145 4.825700 2.175418 7.018169 6.212259 7.193689 2.512226 1.773564 0.000000 2.179016 2.786730 3.326767 4.006077 1.105849 2.942212 4.005939 5.186116 4.207746 5.009020 5.103230 4.225055 3.560050 4.647044 0.000000 2.184043 2.938981 3.207475 3.784653 1.107740 2.912261 4.343213 4.479273 4.274864 5.352585 5.335636 4.113088 3.391501 4.739016 1.779809 0.000000 2.188745 3.511410 2.691246 2.716502 1.101024 4.055322 4.679969 3.765996 5.453718 5.931498 6.265486 3.784002 1.988020 3.483013 1.786005 1.776653 0.000000 2.757724 2.185544 4.059187 5.220174 2.613520 1.095120 3.434719 5.956628 2.164626 3.910012 3.434138 4.551701 5.163571 6.051842 2.577561 2.236795 3.687652 0.000000 2.773818 2.184574 2.726453 4.083868 4.202141 3.432403 1.095578 4.988583 3.910564 2.165862 3.436915 2.131387 4.784011 4.197179 4.434178 4.850109 4.820006 4.349332 0.000000 3.597790 4.757533 2.835240 2.202900 3.948202 5.593165 5.474024 1.104738 6.823685 6.723826 7.324850 3.269678 2.541499 3.101365 5.038335 3.981643 3.635653 5.508875 5.309988 0.000000 4.006552 4.979426 2.789291 2.206176 4.853774 6.105246 5.234242 1.105850 7.190504 6.464013 7.353832 2.666765 3.108216 2.547605 5.846616 5.168085 4.624992 6.326757 4.754056 1.784973 0.000000 4.580171 5.876397 3.501832 2.205667 4.923472 6.921177 6.400548 1.105703 8.176949 7.738248 8.544684 3.859308 2.528931 2.501997 5.905559 5.243606 4.316430 6.913950 5.963420 1.792237 1.788836 0.000000 4.716024 3.459947 5.881581 7.266905 4.982237 2.173883 3.911907 7.963902 1.096145 3.434411 2.178558 5.997920 7.411423 7.973664 4.749246 4.717169 6.081490 2.482238 5.006598 7.565673 8.087296 9.008007 0.000000 4.726383 3.459671 5.053195 6.497858 5.974163 3.911102 2.171821 7.260442 3.433691 1.096197 2.180371 4.445054 7.153594 6.678349 5.973155 6.384176 6.831775 5.006084 2.484889 7.411424 6.915771 8.294118 4.344569 0.000000 5.463320 3.964415 6.276448 7.788121 6.288544 3.445846 3.445549 8.508053 2.183325 2.185123 1.095663 5.976811 8.221443 8.243969 6.112950 6.355299 7.340639 4.338176 4.340722 8.357376 8.343029 9.594340 2.516587 2.517735 0.000000 2.4548344 0.5481900 0.4805443 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4224 LenP2D= 14671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.53D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.692112005264 -426.784365735755 -0.092253730491 -426.937242010334 -0.152876274580 -426.934928027222 0.002313983112 -426.940426659396 -0.005498632174 -426.940738337293 -0.000311677897 -426.940753311197 -0.000014973904 -426.940756925197 -0.000003614000 -426.940721030181 0.000035895016 -426.940721177266 -0.000000147086 -426.940721179166 -0.000000001900 -426.940721207515 -0.000000028348 -426.940721209036 -0.000000001521 -426.940721209118 -0.000000000082 -426.940721209126 -0.000000000008 -426.940721209144 -0.000000000018 -426.940721209 16 4.252696543702e+02 -2.116083115777e+03 7.010362027579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27729202e-01 -3.63711427e-02 -9.07690715e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005279598 -0.000178358 -0.004057471 0.037546392 -0.005655854 -0.005724171 0.005103085 -0.002324922 0.008751571 -0.004555693 -0.006154052 0.001562958 0.002872446 0.000227392 -0.000961961 -0.010918994 0.020228484 -0.004968280 -0.014781467 -0.017210836 0.006129654 0.008693458 0.005607916 -0.001364879 -0.005923549 0.012353507 -0.002235622 -0.008582032 -0.009941999 0.004316291 -0.013540395 0.001907265 0.001906587 -0.004938371 0.002693226 0.005197594 0.001723504 -0.004814903 -0.005513647 0.003010778 -0.001652384 0.006296323 -0.004190646 -0.006352847 -0.004104389 -0.005021833 0.002561494 -0.005375379 0.007030091 -0.000789942 0.001017703 0.005963369 0.002574202 -0.001469046 0.005182135 -0.004060352 0.000535682 -0.002290141 0.002184433 -0.005448244 -0.001760039 0.005258848 0.003258004 0.008370241 0.001228375 -0.000246910 -0.003130063 0.006240431 -0.000870757 -0.004380597 -0.004970704 0.002388240 -0.006761278 0.001041583 0.000980150 0.037546392 0.007506970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -426.954224969592 -426.954258467704 -0.000033498112 -426.954258386765 0.000000080940 -426.954258529386 -0.000000142621 -426.954258552624 -0.000000023239 -426.954258553656 -0.000000001032 -426.954258553696 -0.000000000039 -426.954258553704 -0.000000000008 -426.954258553714 -0.000000000010 -426.954258554 9 4.245441014108e+02 -2.094166506771e+03 6.904584684299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -9.911198 -9.908632 -9.901634 -9.901507 -9.900635 -9.898899 -9.898746 -9.896866 -9.893686 -9.887658 -9.883848 -0.774634 -0.732340 -0.690964 -0.669361 -0.651435 -0.613778 -0.563615 -0.538841 -0.524858 -0.473497 -0.455972 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22.565041 22.606579 22.635577 22.651430 22.675509 22.688355 22.757427 22.785528 15.955134 15.956198 15.955823 15.955587 15.956280 15.954578 15.954699 15.958057 15.955627 15.955837 15.958018 1.477588 1.463886 1.434369 1.588793 1.559965 1.431538 1.426098 1.447288 1.473705 1.200115 1.055569 1.155618 1.244488 1.200797 1.032690 1.209497 1.097277 1.081743 1.132173 1.213546 1.190254 1.003475 1.233436 1.210766 1.360408 1.339483 1.132539 1.132826 1.226282 1.384193 1.371285 1.481727 1.109268 1.050285 1.015991 1.549588 1.274397 1.064442 1.104414 1.172762 0.978405 1.193323 1.124743 1.096850 0.940978 1.151960 1.181744 1.101563 1.312649 1.267563 0.926644 1.206440 1.162746 1.238056 1.304084 1.244220 1.383908 1.334068 1.532727 1.686888 1.339809 1.342436 1.412554 1.522315 1.897111 1.929671 1.632361 1.436199 1.838796 1.741106 1.656620 1.629330 2.000269 2.335165 2.049274 1.734624 1.690371 2.048654 1.622848 2.329960 1.643721 1.721822 2.294641 2.435719 2.230677 3.217772 2.144170 2.139948 2.431801 2.431424 2.284134 2.119325 2.988891 3.086096 2.889499 2.978559 2.955418 3.004160 3.012745 3.033273 3.074781 2.659952 2.577091 2.604186 2.605313 2.610558 2.548546 2.781895 2.573987 2.800161 2.756483 2.645663 2.721051 2.628341 2.775830 2.887649 57.410118 57.408594 57.409100 57.407828 57.399546 57.391060 57.390008 57.391997 57.396652 57.396689 57.378774 4.245441014108D+02 PT1777.400S 2017-07-17T15:43:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H 0.201605 0.340871 -0.267801 -0.456198 -0.832372 -0.415940 -0.415958 -0.676949 -0.227271 -0.227614 -0.249780 0.237783 0.213303 0.211635 0.235190 0.237822 0.236033 0.253187 0.252751 0.221631 0.221540 0.214759 0.230169 0.230185 0.231419 0.00000 -9.89890 -9.89875 -9.89687 -9.89369 -9.88766 -9.88385 -0.77463 -0.73234 -0.69096 -0.66936 -0.65143 -0.61378 -0.56361 -0.53884 -0.52486 -0.47350 -0.45597 -0.41763 -0.40334 -0.39218 -0.37627 -0.37351 -0.36926 -0.36251 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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 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 -9.91120 -9.90863 -9.90163 -9.90151 -9.90064 -9.89890 -9.89875 -9.89687 -9.89369 -9.88766 -9.88385 -0.77463 -0.73234 -0.69096 -0.66936 -0.65143 -0.61378 -0.56361 -0.53884 -0.52486 -0.47350 -0.45597 -0.41763 -0.40334 -0.39218 -0.37627 -0.37351 -0.36926 -0.36251 -0.33605 -0.33010 -0.32341 -0.31797 -0.30829 -0.29525 -0.28806 -0.28024 -0.24213 -0.22078 -0.18795 -0.05219 -0.03206 0.01523 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0.02639 0.05643 -0.07773 0.02087 0.02876 0.06570 0.02277 0.03653 0.00049 -0.07875 -0.08964 -0.01479 0.03311 -0.12749 -0.03502 -0.07151 -0.03978 -0.00800 0.00098 -0.01030 -0.01155 -0.00326 0.01405 -0.06918 -0.49838 -0.37272 0.13695 0.31924 -0.43988 -0.46860 -0.12237 -0.01962 0.26039 0.40981 -0.08055 0.04343 0.01701 -0.05072 0.08800 0.57192 0.42174 0.09300 0.97254 -0.52982 0.11235 -0.00977 -0.07064 0.30448 0.08580 -0.42269 0.02235 -0.42390 0.49159 0.12981 -0.53298 -0.24618 -0.88354 2.24589 -1.67934 0.19631 -0.44530 -0.10024 -0.31235 -0.18882 -0.24035 -0.60681 0.38244 0.25775 -0.56004 -0.15367 -0.16110 0.30635 0.03045 -0.64137 -0.91473 -1.94703 2.59973 1.71573 0.63986 -0.03603 -0.11171 0.02233 -0.52588 0.02803 0.33610 -0.57228 0.11936 0.79501 -0.62921 -0.29143 -0.22048 -0.01207 -0.39608 0.49010 0.18032 0.31403 -0.92258 2.53111 -0.56110 -1.14688 0.19691 2.60351 1.12062 -0.56043 0.67517 -0.32125 -2.30523 -0.07368 0.08497 -0.05151 -0.04344 -0.06548 -0.01745 -0.02021 0.06118 0.00420 -0.06038 -0.02021 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17443 0.81395 0.75418 0.39885 0.89676 0.77243 0.89746 -0.06378 0.23552 -0.14087 1.17441 0.81389 0.75633 0.45663 0.90327 0.79789 0.88430 -0.09352 0.08731 -0.13177 1.17444 0.81404 0.74992 0.52760 0.89673 0.75852 0.92599 0.02593 0.25330 0.14397 1.17427 0.81424 0.72299 0.65117 0.86517 0.88174 0.92163 0.10756 0.12703 0.17896 1.17419 0.81428 0.72144 0.73986 0.93171 0.91927 0.87850 0.25077 0.21596 0.17517 1.17438 0.81402 0.75049 0.56247 0.91254 0.79893 0.90188 0.05436 0.22440 0.19080 1.17439 0.81401 0.75183 0.55233 0.91862 0.81012 0.88195 0.10518 0.22268 0.15773 1.17428 0.81439 0.72730 0.67681 0.90208 0.87935 0.91171 0.19740 0.16381 0.22150 1.17441 0.81413 0.75454 0.52572 0.91671 0.79631 0.89161 0.05780 0.22060 0.08736 1.17442 0.81413 0.75460 0.52414 0.91142 0.79596 0.89653 0.00875 0.20070 0.15791 1.17442 0.81417 0.75504 0.52837 0.92895 0.79365 0.88044 0.14978 0.18215 0.04009 0.51743 0.26964 0.51616 0.27937 0.51083 0.28453 0.50841 0.25524 0.50881 0.26746 0.51295 0.26267 0.51825 0.25195 0.51730 0.25264 0.51036 0.26716 0.51101 0.27521 0.51121 0.27267 0.51658 0.26157 0.51649 0.26082 0.51612 0.25662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H 0.261075 0.351259 -0.270442 -0.444755 -0.821159 -0.384268 -0.388832 -0.668622 -0.239190 -0.238555 -0.247059 0.212927 0.204467 0.204636 0.236356 0.223730 0.224380 0.229798 0.230054 0.222487 0.213778 0.216127 0.221843 0.222698 0.227267 0.00000 2.51456359e-01 -3.52240691e-03 -6.90854641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6391 -0.0090 -0.1756 0.6629 -60.5511 -70.0915 -62.1954 -1.7695 -0.6434 -3.6657 3.7283 -5.8122 2.0839 -1.7695 -0.6434 -3.6657 -36.7227 0.6750 9.2577 -5.7397 3.3298 6.6128 -11.1701 -1.2742 1.0601 5.9557 -2405.4106 -214.0933 -548.8918 -14.8138 -48.3852 30.8875 26.5204 -32.4803 15.5917 -477.8734 -503.0241 -120.9450 -12.4012 -6.4441 8.5388 0 -426.9542586 3.636E-9 2.53E-5 2.7718777,-4.3212284,1.5493507,-1.3155935,-0.478388,-2.725367 C01 [X(C11H14)] 0.2514564 -0.0035224 -0.0690855 @ 0.000047015 -0.000016858 0.000004249 -0.000086859 -0.000004974 0.000004528 0.000059505 -0.000003564 -0.000080083 -0.000031117 0.000047965 -0.000019543 -0.000045098 -0.000014843 0.000010878 0.000069781 -0.000010582 -0.000004562 0.000063051 -0.000007084 -0.000030367 -0.000048793 -0.000024180 0.000001610 -0.000034744 0.000010769 0.000018148 -0.000016491 -0.000012182 0.000012251 -0.000005264 0.000012288 -0.000017151 0.000018598 -0.000000567 0.000021477 0.000007902 -0.000007087 0.000028552 -0.000019703 -0.000014398 0.000024156 0.000004398 0.000020979 0.000001551 0.000016928 0.000027556 0.000006683 -0.000004187 -0.000002097 -0.000020285 -0.000009763 0.000009018 0.000008759 -0.000010667 0.000002450 0.000001432 0.000007131 -0.000006381 0.000015459 0.000016999 -0.000000713 0.000013979 0.000002975 -0.000004974 0.000002279 0.000002467 0.000005813 0.000000362 -0.000006009 -0.000004529 -0.000006856 0.000001946 -0.000001827 0.000002496 132.1177 AuxInfo=1/0/N:8,5,4,11,9,10,3,6,7,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s6;s7;s9s10;s3;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000143016 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:8,5,4,11,9,10,3,6,7,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s6;s7;s9s10;s3;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28283.inp" -scrdir="/scratch/" chk=000143016-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 000143016 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000044 0.020211 0.005886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.2097235666 138 320 138 40 40 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:8,5,4,11,9,10,3,6,7,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s6;s7;s9s10;s3;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498951 0.000000 1.370858 2.493311 0.000000 2.599926 3.948307 1.513367 0.000000 1.522340 2.569990 2.541880 3.143003 0.000000 2.543075 1.424394 3.749790 5.107342 2.964103 0.000000 2.555874 1.426194 2.998067 4.489874 3.859834 2.434911 0.000000 3.632777 4.847009 2.543820 1.553778 4.170172 5.898434 5.364135 0.000000 3.845784 2.473573 4.936356 6.373831 4.360406 1.412151 2.815799 7.118904 0.000000 3.852171 2.472789 4.389599 5.887690 5.011432 2.815055 1.409771 6.679913 2.437798 0.000000 4.367660 2.868752 5.204041 6.712489 5.224712 2.451243 2.451715 7.465322 1.412835 1.415305 0.000000 2.119754 2.663929 1.100998 2.199734 3.522462 4.013933 2.649231 2.866560 4.979431 3.958807 4.966790 0.000000 2.782939 4.267939 2.178855 1.104590 2.747497 5.252008 5.049370 2.183211 6.607850 6.445489 7.127610 3.116972 0.000000 3.319158 4.545570 2.146463 1.110131 3.951461 5.823144 4.825700 2.175418 7.018169 6.212258 7.193688 2.512225 1.773564 0.000000 2.179016 2.786730 3.326768 4.006077 1.105849 2.942212 4.005939 5.186116 4.207745 5.009020 5.103229 4.225055 3.560051 4.647044 0.000000 2.184042 2.938981 3.207475 3.784653 1.107740 2.912261 4.343213 4.479272 4.274864 5.352584 5.335636 4.113088 3.391501 4.739016 1.779810 0.000000 2.188745 3.511410 2.691247 2.716502 1.101025 4.055323 4.679970 3.765995 5.453719 5.931498 6.265486 3.784002 1.988020 3.483013 1.786006 1.776653 0.000000 2.757724 2.185543 4.059187 5.220173 2.613520 1.095120 3.434719 5.956628 2.164626 3.910012 3.434137 4.551700 5.163571 6.051841 2.577561 2.236795 3.687652 0.000000 2.773819 2.184574 2.726453 4.083868 4.202141 3.432403 1.095578 4.988583 3.910564 2.165862 3.436914 2.131388 4.784011 4.197179 4.434178 4.850109 4.820007 4.349332 0.000000 3.597789 4.757533 2.835240 2.202899 3.948202 5.593165 5.474024 1.104738 6.823685 6.723826 7.324850 3.269677 2.541499 3.101365 5.038336 3.981644 3.635653 5.508875 5.309989 0.000000 4.006552 4.979426 2.789291 2.206176 4.853774 6.105245 5.234242 1.105851 7.190503 6.464013 7.353831 2.666765 3.108216 2.547605 5.846617 5.168085 4.624992 6.326757 4.754056 1.784973 0.000000 4.580171 5.876397 3.501832 2.205667 4.923472 6.921177 6.400549 1.105703 8.176949 7.738248 8.544684 3.859307 2.528931 2.501997 5.905559 5.243606 4.316430 6.913950 5.963421 1.792237 1.788837 0.000000 4.716024 3.459948 5.881581 7.266904 4.982236 2.173883 3.911907 7.963901 1.096146 3.434410 2.178559 5.997920 7.411422 7.973664 4.749246 4.717169 6.081490 2.482238 5.006598 7.565673 8.087296 9.008006 0.000000 4.726384 3.459672 5.053195 6.497858 5.974163 3.911102 2.171821 7.260443 3.433691 1.096198 2.180371 4.445054 7.153594 6.678349 5.973156 6.384177 6.831775 5.006084 2.484889 7.411425 6.915771 8.294118 4.344569 0.000000 5.463320 3.964414 6.276448 7.788121 6.288543 3.445845 3.445548 8.508053 2.183325 2.185122 1.095663 5.976811 8.221442 8.243968 6.112949 6.355299 7.340639 4.338176 4.340721 8.357376 8.343028 9.594340 2.516587 2.517735 0.000000 C11H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:8,5,4,11,9,10,3,6,7,1,2/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s6;s7;s9s10;s3;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4548351 0.5481901 0.4805443 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= 4465 NPrTT= 22428 LenC2= 4224 LenP2D= 14671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.53D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.729902349156 -426.812593712763 -0.082691363607 -426.948656065419 -0.136062352656 -426.945426862263 0.003229203156 -426.954011580429 -0.008584718166 -426.954281259940 -0.000269679511 -426.954287230889 -0.000005970949 -426.954291037917 -0.000003807028 -426.954258149535 0.000032888382 -426.954258242831 -0.000000093296 -426.954258278784 -0.000000035953 -426.954258309112 -0.000000030327 -426.954258311326 -0.000000002215 -426.954258311411 -0.000000000085 -426.954258311432 -0.000000000021 -426.954258311427 0.000000000005 -426.954258311 16 4.245441391527e+02 -2.094166709442e+03 6.904585884117e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.03D-15 1.28D-09 XBig12= 3.81D+02 1.56D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.03D-15 1.28D-09 XBig12= 7.49D+01 2.16D+00. 75 vectors produced by pass 2 Test12= 5.03D-15 1.28D-09 XBig12= 2.97D-01 5.67D-02. 75 vectors produced by pass 3 Test12= 5.03D-15 1.28D-09 XBig12= 4.35D-05 6.56D-04. 36 vectors produced by pass 4 Test12= 5.03D-15 1.28D-09 XBig12= 9.96D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 5.03D-15 1.28D-09 XBig12= 1.13D-12 1.07D-07. 1 vectors produced by pass 6 Test12= 5.03D-15 1.28D-09 XBig12= 4.61D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.164 -4.491 116.379 -7.928 8.162 69.831 313.556 -21.917 231.371 -24.402 27.331 111.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT773.400S 2017-07-17T15:46:58.000+02:00 -9.91119 -9.90863 -9.90163 -9.90151 -9.90064 -9.89890 -9.89874 -9.89687 -9.89368 -9.88766 -9.88385 -0.77463 -0.73234 -0.69096 -0.66936 -0.65143 -0.61378 -0.56361 -0.53884 -0.52486 -0.47349 -0.45597 -0.41763 -0.40334 -0.39218 -0.37627 -0.37351 -0.36927 -0.36251 -0.33605 -0.33010 -0.32341 -0.31798 -0.30829 -0.29525 -0.28806 -0.28024 -0.24212 -0.22078 -0.18794 -0.05219 -0.03205 0.01523 0.08474 0.09631 0.10485 0.10910 0.12033 0.12352 0.13608 0.14268 0.14705 0.15332 0.15784 0.17124 0.17657 0.18533 0.18775 0.19505 0.20815 0.21258 0.21976 0.23858 0.24640 0.25412 0.26309 0.26601 0.28252 0.28874 0.29529 0.31223 0.32799 0.33584 0.34348 0.34947 0.36229 0.36732 0.37242 0.38351 0.39240 0.40393 0.40643 0.41084 0.42119 0.43023 0.43859 0.44677 0.45707 0.47810 0.48622 0.50030 0.51575 0.52303 0.57444 0.59179 0.61161 0.63078 0.63753 0.64880 0.67406 0.70643 0.77937 0.79619 0.87542 0.91161 0.91538 0.94075 0.95778 0.97271 0.98855 1.00996 1.04279 1.05187 1.07764 1.08917 1.09620 1.11571 1.14206 1.16341 1.18518 1.21503 1.25976 1.29785 1.32327 1.35923 1.39086 1.48607 22.30825 22.49353 22.55386 22.56504 22.60658 22.63558 22.65143 22.67551 22.68836 22.75743 22.78553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H 0.261025 0.351284 -0.270362 -0.444844 -0.821152 -0.384265 -0.388838 -0.668626 -0.239171 -0.238584 -0.247057 0.212859 0.204492 0.204675 0.236355 0.223755 0.224372 0.229803 0.230063 0.222501 0.213774 0.216128 0.221826 0.222711 0.227276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.261025 0.351284 -0.057503 -0.035677 -0.136670 -0.154462 -0.158775 -0.016223 -0.017345 -0.015873 -0.019781 0.00000 2.49072357e-01 7.67777729e-02 -9.99431139e-03 1.79163967e+02 -4.49087258e+00 1.16379326e+02 -7.92758481e+00 8.16202819e+00 6.98312446e+01 -9.4475 -3.8222 0.0002 0.0004 0.0007 10.2062 41.2773 51.2672 86.4241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6107 50.8851 86.4047 133.9558 173.1893 186.7873 224.5078 322.2349 344.6464 380.3780 402.5678 411.8717 492.7263 551.8058 587.4494 617.1483 697.6964 717.7009 766.1106 796.4457 843.8697 866.4015 885.7102 916.4866 963.9149 971.8516 987.6223 990.8761 1023.1773 1031.0218 1040.1419 1058.7030 1074.0042 1092.2454 1147.9561 1172.7625 1197.1893 1244.2422 1276.5067 1307.9652 1318.0284 1351.8108 1378.8431 1387.7875 1396.3801 1435.2031 1462.4282 1471.6721 1474.1147 1479.6457 1485.5222 1488.0561 1581.0518 1609.9077 1656.1011 2966.6564 2973.5972 2977.5574 3041.2208 3047.4304 3073.9279 3080.5205 3086.5821 3102.5364 3120.3363 3127.7799 3142.4513 3150.2659 3164.1132 2.6542 3.0389 3.1357 1.6039 1.2604 3.2969 1.2576 3.1331 3.0680 3.2696 2.8818 3.1708 2.4734 2.6754 3.4597 6.3449 1.7411 2.7524 1.7781 1.3875 1.2702 1.6433 1.6649 1.4966 2.1452 1.4127 4.3700 1.4106 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