Gaussian 09 GINC-KIMIK2103 CBGUSER 000144806 EM64L-G09RevD.01 22-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 103.037961 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2,3)/CRV:4.2,5.2/rA:18PCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19014.inp" -scrdir="/scratch/" chk=000144806.chk nprocshared=8 mem=21GB #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 000144806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 17 18 3 4 5 6 8 9 10 11 12 13 14 15 16 7 1.824 1.415 1.4149 1.5351 1.5351 1.5352 1.4799 1.0966 1.0966 1.0959 1.0966 1.0967 1.0959 1.0966 1.0966 1.096 1.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 11 11 12 2 2 2 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 17 18 18 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 98.087 98.0893 94.4673 109.54 109.553 109.3916 109.5512 109.4002 109.391 111.3365 111.3302 111.2282 107.2503 107.7532 107.7482 111.3324 111.335 111.2311 107.2492 107.7519 107.7468 111.3316 111.3366 111.2202 107.2604 107.7484 107.7499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 2 1 2 1 6 7 6 7 7 6 7 6 15 15 15 15 -1 -1 -2 -2 179.9431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8739 180.016 179.9806 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 17 17 17 18 18 18 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 4 5 3 4 5 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 179.3857 59.3404 -60.651 83.6546 -36.3907 -156.3821 60.0966 179.721 -60.0965 -179.7128 -60.0884 60.0941 -59.8098 59.8146 179.9971 -179.7127 -60.0892 60.0967 60.0955 179.719 -60.0951 -59.8116 59.8119 179.9978 179.7266 60.0883 -60.0952 -60.0896 -179.7278 60.0886 59.8232 -59.815 -179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2346 NPrTT= 11205 LenC2= 2245 LenP2D= 7913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.09D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00300 0.00301 0.00302 0.02373 0.03801 0.04488 0.04732 0.04809 0.05487 0.05506 0.05513 0.05616 0.05627 0.05631 0.05698 0.06164 0.08664 0.14700 0.15244 0.15509 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16231 0.17555 0.20084 0.21232 0.24480 0.28936 0.29165 0.29904 0.34052 0.34055 0.34058 0.34059 0.34062 0.34126 0.34140 0.34150 0.34476 0.35159 1.07845 RFO step: Lambda=-5.05858408D-07. 1 2 3 0.00124745 0.00000356 0.00000000 0.00000156 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41867 2.75901 2.75881 2.94526 2.94458 2.94616 2.80609 2.08690 2.08651 2.08981 2.08680 2.08698 2.09005 2.08704 2.08676 2.08987 2.34170 1.70108 1.70176 1.63623 1.91348 1.91274 1.90670 1.91373 1.91424 1.90287 1.93512 1.93589 1.91497 1.88926 1.89306 1.89448 1.93554 1.93495 1.91733 1.88850 1.89355 1.89285 1.93680 1.93560 1.91529 1.88921 1.89233 1.89348 3.14636 3.05782 3.14837 3.25658 3.12305 1.01665 -1.09300 1.45376 -0.65264 -2.76229 1.04275 -3.14083 -1.04791 -3.13918 -1.03957 1.05334 -1.05539 1.04421 3.13713 -3.13719 -1.03889 1.05293 1.04535 -3.13954 -1.04772 -1.04365 1.05465 -3.13672 3.14035 1.03988 -1.05182 -1.04174 3.14098 1.04928 1.05420 -1.04626 -3.13796 0.00009 -0.00018 -0.00016 -0.00008 -0.00006 -0.00010 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00006 -0.00003 -0.00004 -0.00004 0.00002 0.00004 0.00006 -0.00005 -0.00004 -0.00004 0.00001 0.00004 0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00005 0.00010 0.00013 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00012 -0.00067 -0.00063 0.00032 0.00006 0.00018 -0.00035 -0.00013 -0.00014 -0.00023 -0.00014 -0.00013 -0.00026 -0.00012 -0.00015 -0.00024 -0.00028 -0.00021 -0.00043 0.00044 0.00006 0.00010 0.00005 0.00000 -0.00018 -0.00004 0.00014 0.00017 0.00024 -0.00020 -0.00018 -0.00019 0.00019 0.00022 0.00007 -0.00023 -0.00013 -0.00014 0.00007 0.00018 0.00013 -0.00020 -0.00009 -0.00011 0.00049 0.00122 0.00232 0.00279 -0.00128 -0.00099 -0.00058 -0.00152 -0.00123 -0.00081 0.00012 0.00007 0.00010 0.00023 0.00018 0.00021 0.00027 0.00022 0.00025 -0.00003 -0.00005 -0.00004 -0.00020 -0.00022 -0.00021 -0.00004 -0.00006 -0.00005 0.00025 0.00032 0.00026 0.00039 0.00046 0.00040 0.00014 0.00022 0.00016 0.00051 -0.00044 -0.00036 -0.00053 -0.00027 -0.00051 0.00016 0.00017 0.00018 0.00015 0.00016 0.00015 0.00021 0.00015 0.00014 0.00014 0.00014 0.00039 0.00039 0.00050 -0.00026 -0.00025 0.00043 -0.00017 0.00004 0.00023 -0.00005 -0.00007 0.00025 -0.00009 0.00000 -0.00004 -0.00008 0.00005 0.00037 -0.00020 -0.00005 -0.00009 -0.00012 0.00008 0.00019 -0.00018 0.00003 -0.00001 -0.00033 0.00002 0.00140 0.00291 0.00059 0.00051 0.00057 -0.00023 -0.00030 -0.00025 0.00032 0.00012 0.00019 -0.00022 -0.00042 -0.00035 0.00017 -0.00003 0.00004 0.00001 -0.00027 -0.00011 0.00060 0.00032 0.00048 0.00040 0.00012 0.00028 0.00040 0.00065 0.00048 -0.00019 0.00006 -0.00011 -0.00011 0.00014 -0.00002 0.00039 -0.00112 -0.00098 -0.00021 -0.00021 -0.00033 -0.00018 0.00004 0.00005 -0.00008 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00009 -0.00015 0.00017 -0.00004 0.00094 -0.00020 -0.00015 0.00048 -0.00017 -0.00014 0.00019 0.00008 0.00010 0.00049 -0.00030 -0.00018 -0.00022 0.00011 0.00027 0.00044 -0.00043 -0.00018 -0.00023 -0.00005 0.00026 0.00032 -0.00037 -0.00006 -0.00011 0.00015 0.00124 0.00372 0.00569 -0.00069 -0.00048 -0.00001 -0.00174 -0.00153 -0.00106 0.00043 0.00018 0.00029 0.00001 -0.00024 -0.00014 0.00044 0.00019 0.00029 -0.00002 -0.00031 -0.00015 0.00040 0.00010 0.00027 0.00035 0.00006 0.00022 0.00064 0.00097 0.00074 0.00019 0.00052 0.00029 0.00004 0.00036 0.00013 3.41906 2.75789 2.75783 2.94505 2.94438 2.94583 2.80591 2.08695 2.08656 2.08973 2.08681 2.08700 2.09000 2.08707 2.08676 2.08978 2.34155 1.70126 1.70172 1.63717 1.91328 1.91259 1.90717 1.91356 1.91410 1.90307 1.93520 1.93599 1.91546 1.88896 1.89288 1.89426 1.93564 1.93521 1.91777 1.88806 1.89337 1.89262 1.93675 1.93586 1.91561 1.88884 1.89226 1.89336 3.14651 3.05906 3.15209 3.26227 3.12235 1.01617 -1.09301 1.45202 -0.65417 -2.76335 1.04319 -3.14064 -1.04762 -3.13918 -1.03982 1.05320 -1.05495 1.04440 3.13742 -3.13721 -1.03921 1.05278 1.04575 -3.13944 -1.04745 -1.04329 1.05471 -3.13649 3.14099 1.04085 -1.05108 -1.04154 3.14150 1.04958 1.05424 -1.04590 -3.13783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000045 0.004387 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002087e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 17 18 3 4 5 6 8 9 10 11 12 13 14 15 16 7 1.8091 1.46 1.4599 1.5586 1.5582 1.559 1.4849 1.1043 1.1041 1.1059 1.1043 1.1044 1.106 1.1044 1.1043 1.1059 1.2392 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 17 3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 11 11 12 2 2 2 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 17 18 18 4 5 6 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 97.4649 97.5038 93.749 109.6345 109.5919 109.2457 109.6484 109.6781 109.0265 110.874 110.9182 109.7196 108.2467 108.4642 108.5455 110.898 110.8643 109.8551 108.2028 108.4924 108.4521 110.9702 110.9019 109.7379 108.2435 108.4223 108.4883 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 2 1 2 6 7 6 7 6 7 15 15 15 -1 -1 -2 180.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 175.2003 180.3882 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 17 17 17 18 18 18 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 4 5 3 4 5 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 178.9374 58.2498 -62.6245 83.2943 -37.3933 -158.2676 59.7452 -179.9561 -60.0409 -179.8619 -59.5632 60.3519 -60.4696 59.8291 179.7443 -179.7477 -59.5241 60.3283 59.8939 -179.8826 -60.0302 -59.7966 60.4269 -179.7207 179.9285 59.5806 -60.2649 -59.6871 179.965 60.1195 60.4015 -59.9464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 103.037961 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2,3)/CRV:4.2,5.2/rA:18PCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.504600 0.000000 5.219682 1.535105 0.000000 5.220787 1.535134 2.507904 0.000000 5.217303 1.535165 2.508129 2.508125 0.000000 3.024701 1.479901 2.460739 2.460894 2.460779 0.000000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74240 1.22705 0.95705 1.02505 0.99805 0.89382 1.82696 1.83109 1.83477 0.16730 0.16526 0.16438 0.51860 0.58328 0.62556 0.28739 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-1.0479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103.037961 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2,3)/CRV:4.2,5.2/rA:18PCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.526888 0.000000 5.220275 1.558567 0.000000 5.309355 1.558206 2.547395 0.000000 5.226278 1.559042 2.547412 2.548003 0.000000 3.043699 1.484918 2.481899 2.488226 2.478917 0.000000 1.809082 2.724073 3.559003 3.561120 3.553610 1.239172 0.000000 5.163983 2.208001 1.104340 2.796677 3.518238 2.750481 3.632911 0.000000 5.106414 2.208408 1.104135 3.518130 2.795463 2.745961 3.629674 1.789485 0.000000 6.295887 2.194365 1.105880 2.782113 2.784387 3.439487 4.591022 1.793354 1.794104 0.000000 5.258130 2.207946 3.518179 1.104286 2.798704 2.753346 3.629852 3.813814 4.380214 3.799380 0.000000 5.258161 2.207588 2.794645 1.104380 3.518597 2.757868 3.637297 2.589357 3.813388 3.134965 1.789143 0.000000 6.371038 2.195888 2.786527 1.106005 2.784619 3.445256 4.593578 3.142926 3.801994 2.563143 1.793730 1.793352 0.000000 5.176388 2.209700 3.518961 2.798394 1.104416 2.747687 3.625801 4.381266 3.814295 3.800727 2.595088 3.817250 3.140089 0.000000 5.112240 2.208720 2.795539 3.518619 1.104268 2.742954 3.623942 3.813584 2.589124 3.139575 3.816671 4.380322 3.800744 1.789618 0.000000 6.300985 2.195044 2.784081 2.783750 1.105912 3.437548 4.586995 3.800458 3.138562 2.562975 3.141717 3.799224 2.562219 1.792968 1.793592 0.000000 1.460005 4.987756 6.011796 5.538535 5.475404 3.578352 2.467934 6.069721 6.031252 7.013133 5.190153 5.596129 6.609670 5.125050 5.487165 6.556538 0.000000 1.459901 4.994966 5.608570 5.444665 5.998014 3.583050 2.468581 5.283460 5.690971 6.671591 5.405674 5.108859 6.534827 5.975901 6.080853 7.004463 2.131118 0.000000 4.2856072 0.8403068 0.8396279 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11205 LenC2= 2242 LenP2D= 7887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.12D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -575.765424041254 -575.823138421616 -0.057714380363 -575.953697992611 -0.130559570994 -575.947721204886 0.005976787725 -575.968319632790 -0.020598427904 -575.969095919018 -0.000776286228 -575.969103900449 -0.000007981432 -575.969104090724 -0.000000190275 -575.969076518568 0.000027572156 -575.969076612356 -0.000000093788 -575.969076599316 0.000000013040 -575.969076617256 -0.000000017941 -575.969076619418 -0.000000002161 -575.969076619481 -0.000000000063 -575.969076619488 -0.000000000007 -575.969076619 15 5.739784511376e+02 -2.021392465959e+03 5.384217991185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13736820. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68522519e-01 -2.23351076e-01 3.86718934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008087482 0.012371812 -0.020981799 -0.002781537 -0.000372263 -0.000498532 -0.000383752 -0.002625541 -0.009026840 -0.000200947 -0.006152331 0.006903277 -0.000691706 0.009127917 0.001793951 0.072150730 0.001352469 -0.001624686 -0.082242994 -0.002834100 0.004895629 -0.001913102 -0.005200215 -0.000489243 -0.001964821 0.003851069 -0.003372522 0.006569796 0.000533148 0.001785533 -0.001946665 0.002128406 0.004761877 -0.001881694 -0.004949213 -0.001681263 0.006598256 0.001159459 -0.001283673 -0.001866216 0.001167943 0.005217418 -0.001925545 0.003028895 -0.004208601 0.006406526 -0.001830068 -0.000327149 -0.000972717 0.004944856 0.015152312 -0.001041095 -0.015702244 0.002984310 0.082242994 0.015967996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.974874149017 -575.974908590403 -0.000034441386 -575.974907478677 0.000001111726 -575.974909309788 -0.000001831110 -575.974909738561 -0.000000428773 -575.974909754646 -0.000000016086 -575.974909755070 -0.000000000423 -575.974909755091 -0.000000000021 -575.974909755083 0.000000000008 -575.974909755 9 5.735630853521e+02 -2.014216067974e+03 5.350742833641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13736417. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 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 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 -76.357917 -9.939548 -9.903311 -9.899059 -9.888549 -9.888088 -9.887928 -6.337200 -4.554601 -4.553499 -4.547440 -0.753428 -0.671956 -0.619736 -0.619433 -0.604964 -0.529748 -0.430042 -0.393331 -0.392768 -0.390047 -0.360246 -0.346918 -0.346469 -0.321483 -0.316368 -0.299757 -0.299308 -0.266995 -0.228539 -0.203771 -0.015469 -0.000910 0.041001 0.055704 0.058810 0.080702 0.117535 0.124562 0.125007 0.148858 0.164407 0.164700 0.165567 0.175752 0.175974 0.205363 0.205660 0.231994 0.238995 0.279935 0.280304 0.298691 0.299249 0.312771 0.336948 0.350815 0.356647 0.383021 0.393992 0.395877 0.398097 0.426737 0.435326 0.466159 0.509535 0.517045 0.596234 0.610609 0.627755 0.675793 0.755440 0.860763 0.877894 0.899054 0.946758 0.946965 0.955891 1.037533 1.055023 1.062147 1.062299 1.122397 1.144463 1.144996 1.228734 1.243043 1.244535 1.307635 4.654017 4.664416 4.710348 6.367425 22.401978 22.567865 22.622698 22.623340 22.681677 22.867311 166.751240 106.130509 15.960950 15.949545 15.955324 15.956777 15.956749 15.956835 15.594849 14.660594 14.662381 14.671723 1.397670 1.743869 1.342727 1.342967 1.740193 1.484523 1.165427 1.061049 0.983993 1.326475 1.059891 0.991709 0.998711 1.059455 1.292705 1.197445 1.201178 1.337306 1.196125 1.401889 1.227398 1.384926 1.674986 1.389208 1.611610 1.051056 1.136936 1.072272 1.072516 1.566145 1.150384 1.078243 0.815594 0.886349 0.885663 1.174412 1.180853 1.337196 1.491780 1.405359 1.399340 1.087592 1.090377 1.861218 1.244224 1.534196 1.591230 0.922282 2.247664 2.286125 2.295565 2.813902 2.021473 1.960196 1.821851 1.836790 1.954494 1.698123 2.011546 2.260075 2.614004 2.912161 3.818349 2.284947 3.178345 3.183007 2.599042 2.714378 2.696350 2.610343 2.611961 2.571864 2.582719 2.582877 3.656170 2.549823 2.577800 3.233847 11.470996 11.477412 11.497038 25.487405 57.382252 57.388121 57.398090 57.398129 57.377858 57.446984 431.451154 5.735630853521D+02 PT235.700S 2017-07-22T00:09:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P C C C C C C H H H H H H H H H H H 0.160749 0.158307 -0.703510 -0.703401 -0.704717 0.322643 -0.606798 0.223503 0.226476 0.212067 0.223512 0.223475 0.212345 0.223469 0.226409 0.212693 0.046406 0.046372 0.00000 -9.88809 -9.88793 -6.33720 -4.55460 -4.55350 -4.54744 -0.75343 -0.67196 -0.61974 -0.61943 -0.60496 -0.52975 -0.43004 -0.39333 -0.39277 -0.39005 -0.36025 -0.34692 -0.34647 -0.32148 -0.31637 -0.29976 -0.29931 -0.26700 -0.22854 -0.20377 -0.01547 -0.00091 0.04100 0.05570 0.05881 0.08070 0.11754 0.12456 0.12501 0.14886 0.16441 0.16470 0.16557 0.17575 0.17597 0.20536 0.20566 0.23199 0.23899 0.27994 0.28030 0.29869 0.29925 0.31277 0.33695 0.35081 0.35665 0.38302 0.39399 0.39588 0.39810 0.42674 0.43533 0.46616 0.50953 0.51705 0.59623 0.61061 0.62776 0.67579 0.75544 0.86076 0.87789 0.89905 0.94676 0.94696 0.95589 1.03753 1.05502 1.06215 1.06230 1.12240 1.14446 1.14500 1.22873 1.24304 1.24453 1.30763 4.65402 4.66442 4.71035 6.36743 22.40198 22.56787 22.62270 22.62334 22.68168 22.86731 166.75124 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 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 -76.35792 -9.93955 -9.90331 -9.89906 -9.88855 -9.88809 -9.88793 -6.33720 -4.55460 -4.55350 -4.54744 -0.75343 -0.67196 -0.61974 -0.61943 -0.60496 -0.52975 -0.43004 -0.39333 -0.39277 -0.39005 -0.36025 -0.34692 -0.34647 -0.32148 -0.31637 -0.29976 -0.29931 -0.26700 -0.22854 -0.20377 -0.01547 -0.00091 0.04100 0.05570 0.05881 0.08070 0.11754 0.12456 0.12501 0.14886 0.16441 0.16470 0.16557 0.17575 0.17597 0.20536 0.20566 0.23199 0.23899 0.27994 0.28030 0.29869 0.29925 0.31277 0.33695 0.35081 0.35665 0.38302 0.39399 0.39588 0.39810 0.42674 0.43533 0.46616 0.50953 0.51705 0.59623 0.61061 0.62776 0.67579 0.75544 0.86076 0.87789 0.89905 0.94676 0.94696 0.95589 1.03753 1.05502 1.06215 1.06230 1.12240 1.14446 1.14500 1.22873 1.24304 1.24453 1.30763 4.65402 4.66442 4.71035 6.36743 22.40198 22.56787 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-0.01891 0.36644 0.21619 -0.00093 -0.01364 -0.00945 -0.00140 -0.01209 0.00934 -0.34025 0.00753 0.05645 0.03038 0.19174 -0.24543 0.14429 -0.40235 0.02557 -0.01799 -0.00031 0.00013 -0.01740 -0.04096 -0.08031 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74243 1.22700 0.95771 1.02466 0.99795 0.92950 1.82656 1.83050 1.83401 0.16741 0.16545 0.16463 0.51201 0.57360 0.61410 0.23178 0.44027 0.59823 1.17438 0.81405 0.73256 0.49724 0.82809 0.87393 0.87444 0.05538 0.00666 0.00551 1.17428 0.81429 0.72687 0.70038 0.91223 0.92220 0.86167 0.20565 0.22709 0.14038 1.17428 0.81429 0.72689 0.69948 0.90974 0.89668 0.88949 0.20391 0.19096 0.18057 1.17428 0.81430 0.72677 0.70083 0.91200 0.85776 0.92613 0.20670 0.13526 0.23268 1.17460 0.81364 0.75853 0.37010 0.95042 0.77162 0.79168 -0.17653 0.12730 0.13718 1.17447 0.81386 0.71771 0.72055 0.93849 0.81310 0.80808 -0.02995 0.31156 0.30880 0.51056 0.26796 0.51043 0.26541 0.51046 0.28127 0.51057 0.26747 0.51059 0.26785 0.51049 0.28214 0.51051 0.26768 0.51041 0.26549 0.51039 0.28095 0.48988 0.46313 0.48993 0.46308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P C C C C C C H H H H H H H H H H H 0.162195 0.137749 -0.685046 -0.686298 -0.686718 0.281449 -0.576674 0.221478 0.224161 0.208266 0.221959 0.221557 0.207365 0.221811 0.224104 0.208662 0.046987 0.046993 0.00000 4.58172015e-01 -1.75922651e-01 2.95839938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1646 -0.4472 0.7520 1.4566 -48.8814 -51.8370 -52.6384 2.2892 -3.7075 0.8434 2.2376 -0.7181 -1.5195 2.2892 -3.7075 0.8434 63.4494 0.2909 -2.6374 22.0493 -9.2274 14.7066 24.7490 1.8471 -2.2125 -2.8405 -1564.1673 -247.5074 -248.3838 40.6289 -61.1942 -2.0103 0.2900 5.9628 0.7510 -314.0062 -323.8286 -82.9995 10.5546 0.7335 1.3491 0 -575.9749098 4.104E-9 8.645E-5 1.6635829,-0.5338882,-1.1296947,1.7019989,-2.7564539,0.6270418 C01 [X(C6H11P1)] 0.458172 -0.1759227 0.2958399 @ -0.000166863 -0.000166583 0.000201572 -0.000035752 0.000065307 -0.000003675 0.000041067 0.000065998 0.000203730 -0.000020293 0.000119292 -0.000150524 0.000016660 -0.000200531 -0.000050939 -0.000044913 -0.000073119 -0.000146342 0.000147305 0.000072521 0.000190701 0.000000472 -0.000006677 -0.000040429 0.000001790 0.000009300 -0.000036499 -0.000008526 -0.000002501 -0.000046896 0.000000246 -0.000038011 0.000023735 0.000008551 -0.000031931 0.000026823 0.000003235 -0.000036096 0.000029610 -0.000011603 0.000023435 0.000018628 0.000001616 0.000040963 0.000035355 -0.000014596 0.000032768 0.000012137 0.000038384 -0.000017750 -0.000183962 0.000043218 0.000143614 -0.000083024 103.037961 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2,3)/CRV:4.2,5.2/rA:18PCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000144806 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H11P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 103.037961 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2,3)/CRV:4.2,5.2/rA:18PCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8212.inp" -scrdir="/scratch/" chk=000144806-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 0 0 0 0 0 0 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 (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| 0.000384 0.000109 0.068790 0.015557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.498084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 329.6037781980 100 224 100 31 31 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103.037961 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2,3)/CRV:4.2,5.2/rA:18PCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.526888 0.000000 5.220275 1.558567 0.000000 5.309355 1.558206 2.547395 0.000000 5.226279 1.559043 2.547412 2.548003 0.000000 3.043700 1.484919 2.481899 2.488226 2.478918 0.000000 1.809082 2.724073 3.559002 3.561120 3.553610 1.239172 0.000000 5.163983 2.208001 1.104341 2.796678 3.518239 2.750480 3.632910 0.000000 5.106414 2.208409 1.104136 3.518130 2.795464 2.745961 3.629673 1.789485 0.000000 6.295887 2.194365 1.105880 2.782113 2.784387 3.439487 4.591022 1.793355 1.794104 0.000000 5.258131 2.207945 3.518179 1.104286 2.798704 2.753346 3.629852 3.813814 4.380214 3.799380 0.000000 5.258161 2.207587 2.794644 1.104380 3.518597 2.757867 3.637296 2.589356 3.813388 3.134965 1.789144 0.000000 6.371039 2.195887 2.786527 1.106005 2.784619 3.445256 4.593578 3.142926 3.801995 2.563144 1.793729 1.793352 0.000000 5.176388 2.209699 3.518960 2.798393 1.104416 2.747687 3.625800 4.381266 3.814295 3.800727 2.595088 3.817250 3.140088 0.000000 5.112240 2.208721 2.795539 3.518619 1.104268 2.742954 3.623942 3.813584 2.589124 3.139574 3.816671 4.380321 3.800743 1.789618 0.000000 6.300986 2.195044 2.784081 2.783751 1.105912 3.437549 4.586995 3.800459 3.138563 2.562976 3.141717 3.799224 2.562219 1.792968 1.793593 0.000000 1.460005 4.987756 6.011796 5.538534 5.475404 3.578352 2.467933 6.069720 6.031252 7.013132 5.190153 5.596128 6.609669 5.125049 5.487164 6.556538 0.000000 1.459902 4.994966 5.608569 5.444665 5.998014 3.583049 2.468581 5.283459 5.690970 6.671591 5.405674 5.108858 6.534827 5.975900 6.080852 7.004463 2.131117 0.000000 C6H11P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103.037961 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2,3)/CRV:4.2,5.2/rA:18PCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s3;s3;s3;s4;s4;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 4.2856071 0.8403067 0.8396279 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= 2346 NPrTT= 11205 LenC2= 2242 LenP2D= 7887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.12D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -575.782865337536 -575.835461108538 -0.052595771003 -575.956373354447 -0.120912245909 -575.947403550423 0.008969804024 -575.973869365641 -0.026465815218 -575.974828608210 -0.000959242569 -575.974839710404 -0.000011102194 -575.974840018301 -0.000000307897 -575.974895255344 -0.000055237043 -575.974895341717 -0.000000086374 -575.974895326400 0.000000015317 -575.974895348921 -0.000000022521 -575.974895353421 -0.000000004500 -575.974895353528 -0.000000000107 -575.974895353530 -0.000000000001 -575.974895354 15 5.735631670906e+02 -2.014216215247e+03 5.350743746051e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13736385. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13730802. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 1.92D+02 8.48D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 9.16D+01 2.76D+00. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 3.10D-01 1.08D-01. 53 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 2.20D-04 2.90D-03. 21 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 1.98D-08 2.07D-05. 2 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 8.50D-13 2.10D-07. 1 vectors produced by pass 6 Test12= 3.75D-15 1.75D-09 XBig12= 3.31D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 239 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.890 0.062 72.085 -3.073 0.087 68.692 213.133 0.293 115.420 -8.071 0.258 106.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT315.800S 2017-07-22T00:10:43.000+02:00 -76.35792 -9.93955 -9.90330 -9.89905 -9.88853 -9.88809 -9.88793 -6.33720 -4.55460 -4.55350 -4.54744 -0.75343 -0.67195 -0.61973 -0.61944 -0.60496 -0.52975 -0.43004 -0.39333 -0.39277 -0.39004 -0.36025 -0.34692 -0.34647 -0.32148 -0.31637 -0.29976 -0.29931 -0.26699 -0.22853 -0.20377 -0.01547 -0.00091 0.04100 0.05571 0.05880 0.08071 0.11754 0.12456 0.12501 0.14886 0.16441 0.16470 0.16557 0.17575 0.17598 0.20536 0.20566 0.23204 0.23900 0.27994 0.28030 0.29870 0.29925 0.31277 0.33691 0.35083 0.35666 0.38302 0.39400 0.39588 0.39810 0.42674 0.43535 0.46618 0.50953 0.51702 0.59626 0.61063 0.62774 0.67580 0.75544 0.86076 0.87790 0.89905 0.94676 0.94697 0.95589 1.03756 1.05502 1.06215 1.06230 1.12240 1.14446 1.14500 1.22870 1.24305 1.24453 1.30765 4.65401 4.66441 4.71037 6.36742 22.40198 22.56787 22.62271 22.62333 22.68168 22.86732 166.75124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P C C C C C C H H H H H H H H H H H 0.162292 0.137818 -0.685115 -0.686348 -0.686614 0.281427 -0.576742 0.221491 0.224172 0.208268 0.221966 0.221570 0.207372 0.221774 0.224074 0.208626 0.046978 0.046991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 P C C C C C C 0.256260 0.137818 -0.031183 -0.035440 -0.032141 0.281427 -0.576742 0.00000 4.55011940e-01 6.14396792e-04 3.48480717e-01 1.24890215e+02 6.24966002e-02 7.20847842e+01 -3.07253895e+00 8.74884192e-02 6.86920397e+01 -15.5535 -4.2191 -2.2452 -0.0009 0.0008 0.0019 28.4150 88.3363 90.9621 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 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 27.4374 88.3323 90.9428 191.2097 240.7466 247.1895 257.0863 260.3278 299.7732 346.0452 350.2200 513.8523 525.5792 543.6544 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