Gaussian 09 GINC-CN01 U75793757 andres ES64L-G09RevD.01 18-Jul-2019 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RM06HF Gen FOpt #p symmetry=none M06HF opt=(maxcyc=30) freq integral=ultrafinegrid gen 96.0856 0 1 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 Output=m06hf_pha.log mem=92GB nprocshared=16 chk=/scratch/u75793757/m06hf_pha.chk rwf=/scratch_local/m06hf_pha.rwf NoSave mem=92GB nprocshared=16 chk=/scratch/u75793757/m06_pha.chk rwf=/scratch_local/m06_pha.rwf NoSave #p symmetry=none M06HF opt=(maxcyc=30) freq integral=ultrafinegrid gen 1/6=30,14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-52,75=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/6=30,14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-52,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/6=30,14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 andres 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (Enter /apps/gaussian/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.223 1.4294 1.0735 1.4178 1.4178 1.4003 1.0939 1.4051 1.095 1.4051 1.095 1.4003 1.095 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.5 120.4981 119.0019 120.2548 119.0969 120.6483 120.3427 119.5982 120.0591 119.8035 120.0985 120.0981 120.3414 120.0591 119.5995 120.2558 119.0967 120.6476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 2 1 2 1 1 2 1 2 3 14 3 14 9 9 9 9 -1 -1 -2 -2 179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9843 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 13 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 100 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. NBasis= 142 RedAO= T EigKep= 3.44D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.01700 0.01853 0.01896 0.01957 0.01978 0.02021 0.02023 0.02039 0.02054 0.02058 0.05797 0.09496 0.15388 0.15936 0.16000 0.16000 0.16015 0.19063 0.22019 0.22021 0.25672 0.34232 0.34236 0.34248 0.34360 0.35651 0.36195 0.37432 0.40248 0.40599 0.43509 0.44492 0.44988 0.47719 1.13606 RFO step: Lambda= 0.00000000D+00. 1 2 0.00010869 0.00000002 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.26997 2.73187 2.01284 2.64270 2.64270 2.62693 2.04292 2.63274 2.04392 2.63274 2.04422 2.62693 2.04392 2.04292 2.09491 2.09491 2.09336 2.09202 2.08096 2.11021 2.09703 2.08991 2.09624 2.09491 2.09414 2.09414 2.09703 2.09624 2.08991 2.09202 2.08096 2.11021 3.14145 3.14137 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00011 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00005 -0.00001 0.00005 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00005 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00004 0.00014 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.26995 2.73191 2.01284 2.64269 2.64269 2.62694 2.04292 2.63275 2.04391 2.63275 2.04422 2.62694 2.04391 2.04292 2.09488 2.09488 2.09343 2.09198 2.08095 2.11025 2.09702 2.08996 2.09621 2.09494 2.09412 2.09412 2.09702 2.09621 2.08996 2.09198 2.08095 2.11025 3.14159 3.14160 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000648 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.938983e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.2012 1.4456 1.0651 1.3985 1.3985 1.3901 1.0811 1.3932 1.0816 1.3932 1.0818 1.3901 1.0816 1.0811 -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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.0297 120.0295 119.9408 119.8638 119.2301 120.9061 120.1511 119.7433 120.1056 120.0294 119.9853 119.9853 120.1511 120.1056 119.7432 119.8638 119.23 120.9062 -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 A19 A20 A21 2 1 2 1 2 1 3 14 3 9 9 9 -1 -1 -2 179.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9875 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 -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 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6-31G(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4033 DFT=T Ex+Corr=M06HF ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 1.223037 0.000000 1.429368 2.652405 0.000000 2.471897 3.586386 1.417780 0.000000 3.751676 4.924660 2.443709 1.400345 0.000000 4.253906 5.476943 2.824538 2.433787 1.405117 0.000000 3.751681 4.924739 2.443736 2.810932 2.431320 1.405116 0.000000 2.471888 3.586484 1.417796 2.443238 2.810903 2.433769 1.400345 0.000000 2.689382 3.553890 2.171466 1.093948 2.172445 3.428714 3.904847 3.431700 0.000000 4.631595 5.741210 3.433730 2.162147 1.095048 2.171383 3.424788 3.905951 2.498888 0.000000 5.348877 6.571914 3.919509 3.425211 2.171740 1.094971 2.171735 3.425195 4.333274 2.502733 0.000000 4.631601 5.741331 3.433763 3.905981 3.424789 2.171382 1.095049 2.162161 4.999892 4.331000 2.502726 0.000000 2.689356 3.554054 2.171479 3.431696 3.904818 3.428696 2.172437 1.093948 4.330249 4.999862 4.333259 2.498897 0.000000 2.296566 1.073529 3.725934 4.610140 5.970771 6.550472 5.971011 4.610443 4.453298 6.747479 7.645443 6.747857 4.453843 0.000000 5.6037763 1.5097928 1.1893525 -10.98214 -10.97729 -10.97396 -1.07732 -0.98802 -0.95021 -0.92482 -0.80217 -0.78829 -0.71908 -0.68268 -0.64119 -0.60492 -0.58735 -0.57801 -0.53243 -0.49790 -0.49023 -0.43976 -0.40038 -0.37004 -0.33947 0.04934 0.08125 0.15200 0.18111 0.19911 0.21662 0.23321 0.24547 0.27267 0.28303 0.30056 0.33867 0.38673 0.39177 0.42915 0.43512 0.54106 0.55688 0.59040 0.61263 0.63711 0.64153 0.64824 0.64941 0.68392 0.69029 0.69724 0.71419 0.71464 0.71716 0.76711 0.78165 0.79171 0.83020 0.86180 0.87514 0.90157 0.90352 0.95789 0.96950 0.98273 0.99382 1.01193 1.02236 1.02781 1.07659 1.12480 1.17834 1.20122 1.26513 1.26944 1.35257 1.36309 1.39615 1.42481 1.51088 1.51152 1.54023 1.54370 1.55972 1.57577 1.62517 1.66040 1.67425 1.79422 1.84464 1.87806 1.89109 1.96870 2.00290 2.00655 2.04847 2.06064 2.09182 2.09591 2.09693 2.11716 2.15852 2.16477 2.18375 2.25736 2.29261 2.33492 2.33951 2.38235 2.40744 2.45089 2.45339 2.46112 2.47326 2.49040 2.49547 2.55658 2.56749 2.57369 2.60927 2.62362 2.66029 2.69532 2.72685 2.73741 2.80803 2.85362 2.98675 2.99345 3.08101 3.12415 3.13044 3.19348 3.20932 3.29180 3.43407 3.54064 3.92398 4.06618 -0.0004 0.6142 0.0000 0.6142 -40.6863 -35.4998 -50.9149 0.0026 0.0000 0.0000 1.6807 6.8672 -8.5479 0.0026 0.0000 0.0000 0.0007 -24.1112 0.0000 -0.0120 8.1554 0.0000 -0.0002 0.2845 0.0000 0.0000 -269.7154 -676.7191 -54.2307 -0.0188 0.0000 0.0415 0.0000 0.0000 0.0000 -207.8772 -66.2634 -190.2485 0.0000 0.0000 -0.0068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 1.201219 0.000000 1.445642 2.646861 0.000000 2.463544 3.558932 1.398457 0.000000 3.735861 4.888072 2.413316 1.390112 0.000000 4.231887 5.433106 2.786245 2.412242 1.393188 0.000000 3.735858 4.888152 2.413316 2.788633 2.413430 1.393188 0.000000 2.463541 3.559043 1.398457 2.421476 2.788633 2.412242 1.390111 0.000000 2.667693 3.519328 2.144971 1.081069 2.155204 3.397559 3.869618 3.395908 0.000000 4.604647 5.695148 3.392773 2.143387 1.081594 2.149997 3.394096 3.870227 2.482005 0.000000 5.313644 6.514863 3.868002 3.391614 2.148858 1.081757 2.148859 3.391614 4.292210 2.476349 0.000000 4.604644 5.695270 3.392773 3.870226 3.394096 2.149998 1.081594 2.143386 4.951205 4.288519 2.476350 0.000000 2.667688 3.519526 2.144970 3.395907 3.869619 3.397560 2.155205 1.081069 4.279818 4.951205 4.292211 2.482006 0.000000 2.266365 1.065147 3.712008 4.574833 5.926017 6.498252 5.926238 4.575121 4.412584 6.693827 7.580009 6.694175 4.413109 0.000000 5.7023217 1.5316402 1.2073474 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 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. NBasis= 142 RedAO= T EigKep= 3.14D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -308.119115198927 -308.222146596401 -0.103031397475 -308.309902194460 -0.087755598059 -308.310389599037 -0.000487404577 -308.310554322235 -0.000164723197 -308.310578009280 -0.000023687046 -308.310580342429 -0.000002333149 -308.310566786198 0.000013556231 -308.310567452584 -0.000000666386 -308.310567473001 -0.000000020416 -308.310567484967 -0.000000011967 -308.310567485889 -0.000000000922 -308.310567486159 -0.000000000270 -308.310567486186 -0.000000000026 -308.310567486187 -0.000000000001 -308.310567486 15 3.057040531569e+02 -1.306976948162e+03 3.963263315271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=53357559. IVT= 89378 IEndB= 89378 NGot= 12348030976 MDV= 12296394818 LenX= 12296394818 LenY= 12296371877 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71005430e-04 2.41625774e-01 1.04082573e-16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000014870 -0.054306624 0.000000000 -0.000008314 0.038678589 0.000000000 0.000020107 0.028621513 0.000000000 0.005168973 -0.002780685 0.000000000 0.001930946 -0.000157103 0.000000000 -0.000001734 -0.003411217 0.000000000 -0.001934067 -0.000161530 0.000000000 -0.005172916 -0.002781330 0.000000000 0.007946449 0.004289702 0.000000000 0.008189564 -0.004713633 0.000000000 -0.000000994 -0.009413514 0.000000000 -0.008189550 -0.004714826 0.000000000 -0.007946812 0.004289092 0.000000000 0.000013218 0.006561567 0.000000000 0.054306624 0.011777588 (Enter /apps/gaussian/g09/l716.exe) Closed 1 1 1 -308.313414412782 -308.313438358366 -0.000023945584 -308.313440672150 -0.000002313784 -308.313440799255 -0.000000127105 -308.313440845750 -0.000000046495 -308.313440848812 -0.000000003062 -308.313440849307 -0.000000000495 -308.313440849349 -0.000000000042 -308.313440849347 0.000000000001 -308.313440849 9 3.061021731701e+02 -1.312347619259e+03 3.987878157008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=53357559. IVT= 89378 IEndB= 89378 NGot= 12348030976 MDV= 12296394818 LenX= 12296394818 LenY= 12296371877 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /apps/gaussian/g09/l716.exe) PT1271.200S 2019-07-18T09:31:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.325645 -0.645746 -0.020872 -0.092448 -0.159536 -0.132972 -0.159520 -0.092479 0.161989 0.152418 0.151674 0.152419 0.161988 0.197439 0.00000 -10.97723 -10.97127 -10.96655 -1.08459 -0.99087 -0.95505 -0.93120 -0.80198 -0.79335 -0.72284 -0.68622 -0.64102 -0.60889 -0.58974 -0.58216 -0.53698 -0.49739 -0.49256 -0.44180 -0.40525 -0.37194 -0.34422 0.05556 0.08322 0.16009 0.18366 0.20450 0.22023 0.23569 0.24730 0.27637 0.28606 0.30568 0.34294 0.39224 0.39732 0.43386 0.43520 0.54504 0.55899 0.59793 0.61169 0.64221 0.64827 0.65165 0.65981 0.68836 0.69667 0.69696 0.71664 0.71796 0.71898 0.76908 0.78583 0.80059 0.83342 0.86707 0.87702 0.90456 0.90686 0.96367 0.97496 0.98477 1.00098 1.01551 1.02486 1.03676 1.08546 1.13031 1.18818 1.21265 1.27836 1.27854 1.35451 1.38116 1.42231 1.42957 1.51400 1.52162 1.54445 1.55738 1.56405 1.57749 1.63378 1.65695 1.67378 1.80676 1.84925 1.89393 1.90492 1.98903 2.01707 2.02181 2.07011 2.08084 2.10775 2.11037 2.11810 2.12493 2.17363 2.18499 2.19288 2.26464 2.30741 2.34679 2.35855 2.38743 2.42796 2.46087 2.47160 2.48140 2.48372 2.51022 2.51137 2.56123 2.57989 2.58380 2.62803 2.64230 2.68671 2.70851 2.73694 2.76328 2.83844 2.88332 3.01796 3.02112 3.11199 3.15234 3.15579 3.22343 3.23821 3.32868 3.47160 3.58308 3.98252 4.13166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.370042 -0.692007 -0.017444 -0.088146 -0.158615 -0.131410 -0.158604 -0.088173 0.160735 0.150876 0.149595 0.150876 0.160735 0.191541 0.00000 -1.46771212e-04 2.46834962e-01 -2.65413033e-08 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 0.6274 0.0000 0.6274 -40.6735 -35.7886 -50.5847 0.0023 0.0000 0.0000 1.6754 6.5603 -8.2357 0.0023 0.0000 0.0000 0.0014 -23.2526 0.0000 -0.0113 7.7568 0.0000 0.0000 0.1891 0.0000 0.0000 -265.8285 -674.7272 -53.6135 -0.0223 0.0000 0.0343 0.0000 0.0000 0.0000 -204.2771 -64.8697 -186.4954 0.0000 0.0000 -0.0078 0 -308.3134408 8.539E-9 9.987E-6 1.2456518,4.8774136,-6.1230654,0.0016737,0.,0.0000002 Unknown -0.0001468 0.246835 0. -0.000007567 -0.000039296 -0.000000001 -0.000009676 0.000027981 -0.000000001 0.000008722 0.000032246 0.000000000 -0.000010427 -0.000008291 0.000000001 -0.000006375 -0.000002931 -0.000000002 0.000000535 -0.000000834 0.000000001 0.000006796 -0.000001848 0.000000000 0.000008924 -0.000006698 0.000000000 0.000004208 -0.000002547 0.000000000 0.000004117 0.000003666 0.000000000 0.000000041 -0.000001080 0.000000000 -0.000004170 0.000003901 0.000000000 -0.000004056 -0.000002267 0.000000000 0.000008925 -0.000002002 0.000000001 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-CN01 U75793757 andres ES64L-G09RevD.01 RM06HF Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06HF/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; andres Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /apps/gaussian/g09/l101.exe) Structure from the checkpoint file: "/scratch/u75793757/m06_pha.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.2012 1.4456 1.0651 1.3985 1.3985 1.3901 1.0811 1.3932 1.0816 1.3932 1.0818 1.3901 1.0816 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.0297 120.0295 119.9408 119.8638 119.2301 120.9061 120.1511 119.7433 120.1056 120.0294 119.9853 119.9853 120.1511 120.1056 119.7432 119.8638 119.23 120.9062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 2 1 2 1 1 2 1 2 3 14 3 14 9 9 9 9 -1 -1 -2 -2 179.992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9875 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 13 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01825 0.01829 0.01999 0.02254 0.02549 0.02623 0.02810 0.02908 0.02945 0.03138 0.05824 0.07388 0.09484 0.11003 0.11394 0.11887 0.12593 0.12886 0.16179 0.18454 0.19070 0.19249 0.25338 0.36797 0.37794 0.37940 0.38023 0.38128 0.38318 0.43213 0.43894 0.44260 0.49005 0.49499 0.53503 1.18275 Angle between quadratic step and forces= 35.69 degrees. 1 2 0.00010983 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.26997 2.73187 2.01284 2.64270 2.64270 2.62693 2.04292 2.63274 2.04392 2.63274 2.04422 2.62693 2.04392 2.04292 2.09491 2.09491 2.09336 2.09202 2.08096 2.11021 2.09703 2.08991 2.09624 2.09491 2.09414 2.09414 2.09703 2.09624 2.08991 2.09202 2.08096 2.11021 3.14145 3.14137 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00008 -0.00005 -0.00002 0.00007 -0.00002 0.00006 -0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00005 0.00006 -0.00004 -0.00002 0.00006 0.00014 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00008 -0.00005 -0.00002 0.00007 -0.00002 0.00006 -0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00005 0.00006 -0.00004 -0.00002 0.00006 0.00014 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.26995 2.73191 2.01284 2.64270 2.64270 2.62693 2.04292 2.63275 2.04391 2.63275 2.04422 2.62693 2.04391 2.04292 2.09487 2.09487 2.09344 2.09197 2.08094 2.11028 2.09702 2.08998 2.09619 2.09495 2.09412 2.09412 2.09702 2.09619 2.08998 2.09197 2.08094 2.11028 3.14159 3.14159 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000637 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.291798e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.2012 1.4456 1.0651 1.3985 1.3985 1.3901 1.0811 1.3932 1.0816 1.3932 1.0818 1.3901 1.0816 1.0811 -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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.0297 120.0295 119.9408 119.8638 119.2301 120.9061 120.1511 119.7433 120.1056 120.0294 119.9853 119.9853 120.1511 120.1056 119.7432 119.8638 119.23 120.9062 -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 A19 A20 A21 2 1 2 1 2 1 3 14 3 9 9 9 -1 -1 -2 179.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9875 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -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 0.000000 1.201219 0.000000 1.445642 2.646861 0.000000 2.463544 3.558932 1.398457 0.000000 3.735861 4.888072 2.413316 1.390112 0.000000 4.231887 5.433106 2.786245 2.412242 1.393188 0.000000 3.735858 4.888152 2.413316 2.788633 2.413430 1.393188 0.000000 2.463541 3.559043 1.398457 2.421476 2.788633 2.412242 1.390111 0.000000 2.667693 3.519328 2.144971 1.081069 2.155204 3.397559 3.869618 3.395908 0.000000 4.604647 5.695148 3.392773 2.143387 1.081594 2.149997 3.394096 3.870227 2.482005 0.000000 5.313644 6.514863 3.868002 3.391614 2.148858 1.081757 2.148859 3.391614 4.292210 2.476349 0.000000 4.604644 5.695270 3.392773 3.870226 3.394096 2.149998 1.081594 2.143386 4.951205 4.288519 2.476350 0.000000 2.667688 3.519526 2.144970 3.395907 3.869619 3.397560 2.155205 1.081069 4.279818 4.951205 4.292211 2.482006 0.000000 2.266365 1.065147 3.712008 4.574833 5.926017 6.498252 5.926238 4.575121 4.412584 6.693827 7.580009 6.694175 4.413109 0.000000 5.7023217 1.5316402 1.2073474 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. NBasis= 142 RedAO= T EigKep= 3.14D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -308.313440849351 -308.313440849 1 3.061021728084e+02 -1.312347621548e+03 3.987878183508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=53357559. IVT= 89378 IEndB= 89378 NGot= 12348030976 MDV= 12296394818 LenX= 12296394818 LenY= 12296371877 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 12348030690 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=53273927. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.90D-15 2.22D-09 XBig12= 5.44D+01 5.06D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.90D-15 2.22D-09 XBig12= 3.59D+00 4.17D-01. 42 vectors produced by pass 2 Test12= 6.90D-15 2.22D-09 XBig12= 8.94D-02 7.10D-02. 42 vectors produced by pass 3 Test12= 6.90D-15 2.22D-09 XBig12= 1.35D-03 1.07D-02. 42 vectors produced by pass 4 Test12= 6.90D-15 2.22D-09 XBig12= 1.66D-05 9.31D-04. 42 vectors produced by pass 5 Test12= 6.90D-15 2.22D-09 XBig12= 1.55D-07 5.49D-05. 42 vectors produced by pass 6 Test12= 6.90D-15 2.22D-09 XBig12= 1.10D-09 4.21D-06. 24 vectors produced by pass 7 Test12= 6.90D-15 2.22D-09 XBig12= 6.25D-12 3.67D-07. 5 vectors produced by pass 8 Test12= 6.90D-15 2.22D-09 XBig12= 2.97D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-15 Solved reduced A of dimension 323 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.636 0.005 121.589 0.000 0.000 27.013 79.431 0.004 117.807 0.000 0.000 32.265 (Enter /apps/gaussian/g09/l716.exe) PT1020.300S 2019-07-18T09:32:08.000+02:00 -10.97723 -10.97127 -10.96655 -1.08459 -0.99087 -0.95505 -0.93120 -0.80198 -0.79335 -0.72284 -0.68622 -0.64102 -0.60889 -0.58974 -0.58216 -0.53698 -0.49739 -0.49256 -0.44180 -0.40525 -0.37194 -0.34422 0.05556 0.08322 0.16009 0.18366 0.20450 0.22023 0.23569 0.24730 0.27637 0.28606 0.30568 0.34294 0.39224 0.39732 0.43386 0.43520 0.54504 0.55899 0.59793 0.61169 0.64221 0.64827 0.65165 0.65981 0.68836 0.69667 0.69696 0.71664 0.71796 0.71898 0.76908 0.78583 0.80060 0.83342 0.86707 0.87702 0.90456 0.90686 0.96367 0.97496 0.98477 1.00098 1.01551 1.02486 1.03676 1.08546 1.13031 1.18818 1.21265 1.27836 1.27854 1.35451 1.38116 1.42231 1.42957 1.51400 1.52162 1.54445 1.55738 1.56405 1.57749 1.63378 1.65695 1.67378 1.80676 1.84925 1.89393 1.90492 1.98903 2.01707 2.02181 2.07011 2.08084 2.10775 2.11037 2.11810 2.12493 2.17363 2.18499 2.19288 2.26464 2.30741 2.34679 2.35855 2.38743 2.42796 2.46087 2.47160 2.48140 2.48372 2.51022 2.51137 2.56123 2.57989 2.58380 2.62803 2.64230 2.68671 2.70851 2.73694 2.76328 2.83844 2.88332 3.01796 3.02112 3.11199 3.15234 3.15579 3.22343 3.23821 3.32868 3.47160 3.58308 3.98252 4.13166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.370042 -0.692007 -0.017444 -0.088146 -0.158615 -0.131410 -0.158604 -0.088173 0.160735 0.150876 0.149595 0.150876 0.160735 0.191541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.370042 -0.500466 -0.017444 0.072589 -0.007739 0.018185 -0.007728 0.072562 0.00000 -1.46283308e-04 2.46834965e-01 -2.65401614e-08 7.36363665e+01 5.04003307e-03 1.21589011e+02 -4.71245003e-09 -1.44403225e-07 2.70132503e+01 -12.6953 -10.5204 -9.4241 -0.0009 -0.0006 0.0009 148.6405 160.8609 384.1596 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 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 148.6382 160.8604 384.1595 412.6359 463.7452 538.7599 576.2785 625.8627 714.7799 743.1863 769.7707 774.1472 804.9303 896.0677 985.8721 1009.9540 1039.1379 1064.2343 1069.8273 1121.5343 1182.6890 1214.8026 1237.8839 1276.2761 1363.9780 1512.6580 1561.1644 1680.4759 1705.9432 2309.3333 3271.5804 3279.7657 3287.4135 3294.5629 3297.3010 3555.3379 3.9210 3.6739 3.6256 2.8947 7.0670 4.6855 2.9834 6.1669 2.0259 1.3831 1.3739 5.7884 1.6819 1.2462 1.4102 5.9362 1.3695 1.3222 2.2376 1.5073 1.4459 1.1518 3.1695 2.9076 1.3162 2.2709 2.3442 5.8446 5.8847 5.9714 1.0872 1.0905 1.0938 1.0952 1.0977 1.1621 0.0510 0.0560 0.3152 0.2904 0.8955 0.8013 0.5838 1.4232 0.6098 0.4501 0.4797 2.0439 0.6421 0.5895 0.8076 3.5675 0.8713 0.8823 1.5089 1.1170 1.1916 1.0015 2.8615 2.7904 1.4427 3.0614 3.3662 9.7246 10.0902 18.7629 6.8558 6.9111 6.9647 7.0038 7.0318 8.6546 2.3041 1.5881 5.5534 0.0000 0.1999 8.9821 1.0819 0.5140 23.3815 75.9438 39.6239 2.7815 43.0994 0.0000 3.9469 1.0702 0.0000 0.0801 2.8843 3.3651 0.4676 0.0807 1.3359 1.1248 0.3558 9.2728 22.2540 0.8514 1.8616 0.2965 0.0312 3.4029 8.4981 4.9430 2.1527 91.2418 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.28 0.00 0.00 -0.24 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 0.15 0.00 0.00 -0.25 0.00 0.00 0.59 -0.10 0.00 0.00 0.33 0.00 0.00 -0.19 0.00 0.00 -0.12 0.11 0.00 0.02 0.11 0.00 0.09 0.00 0.00 0.02 -0.11 0.00 -0.12 -0.11 0.00 -0.18 0.21 0.00 0.08 0.21 0.00 0.19 0.00 0.00 0.08 -0.21 0.00 -0.18 -0.21 0.00 0.69 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.30 0.00 0.00 -0.21 0.00 0.00 0.47 0.00 0.00 -0.21 0.00 0.00 -0.30 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 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