Gaussian 09 GINC-KIMIK2065 CBGUSER 000138433 EM64L-G09RevD.01 12-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 120.107 0 1 AuxInfo=1/0/N:5,3,6,4,9,10,7,8,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,5.2,6.2,7.2,8.2,9.3,10.3/rA:20C3C3CCC3C3C2C2C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s7;s8s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16965.inp" -scrdir="/scratch/" chk=000138433.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 3 5 7 4 6 8 11 12 13 14 15 16 17 18 19 20 9 10 10 1.5004 1.3414 1.4272 1.5004 1.3414 1.4272 1.0953 1.0953 1.0953 1.0954 1.0953 1.0953 1.0854 1.0859 1.0853 1.0859 1.2008 1.2007 1.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 11 11 12 2 2 2 14 14 15 1 1 17 2 2 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 5 7 7 6 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 18 19 20 20 121.7756 118.9167 119.3077 121.7566 118.9214 119.322 112.1539 110.4051 110.399 107.6793 107.6746 108.3936 110.3991 110.401 112.1588 108.3977 107.6723 107.6766 121.227 121.8075 116.9655 121.2361 121.8005 116.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 1 2 7 8 1 2 7 8 7 8 9 10 7 8 9 10 9 10 10 9 9 10 10 9 18 20 18 20 18 20 18 20 -1 -1 -1 -1 -2 -2 -2 -2 180.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3295 180.0224 179.9905 180.0151 179.9845 179.9583 180.0275 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 5 5 5 5 5 7 7 7 3 3 7 7 6 6 6 8 8 8 4 4 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 6 4 6 4 6 11 12 13 11 12 13 17 18 17 18 14 15 16 14 15 16 19 20 19 20 -171.4776 8.5134 8.5014 -171.5076 0.007 -120.0796 120.0835 179.999 59.9124 -59.9245 -0.0057 179.9935 -179.9977 0.0016 120.0803 -120.0803 0.0034 -59.9087 59.9307 -179.9856 -0.0023 -179.9962 179.9867 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 2897 LenP2D= 10074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.20D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00727 0.00761 0.01097 0.01246 0.02094 0.02440 0.02859 0.02863 0.02863 0.02868 0.03778 0.04142 0.04165 0.04261 0.06606 0.06934 0.07225 0.07228 0.07325 0.09653 0.13591 0.13833 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16031 0.16120 0.18521 0.25000 0.25024 0.25092 0.31178 0.32341 0.34076 0.34203 0.34206 0.34208 0.34212 0.34721 0.35293 0.35308 0.35355 0.36505 0.40907 0.41394 0.50687 0.56887 0.60972 0.97602 1.04462 RFO step: Lambda=-2.85030264D-09. 1 2 3 0.00902465 0.00002992 0.00000000 0.00001690 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.88314 2.58984 2.70575 2.88314 2.58984 2.70575 2.08457 2.08890 2.08892 2.08892 2.08890 2.08457 2.07026 2.06866 2.07026 2.06866 2.35831 2.35831 2.57780 2.13439 2.02947 2.11932 2.13439 2.02947 2.11932 1.93597 1.93253 1.93255 1.89523 1.89520 1.87056 1.93254 1.93254 1.93597 1.87056 1.89520 1.89523 2.11109 2.12088 2.05122 2.11109 2.12088 2.05122 3.20717 3.20717 3.12546 3.12544 3.14151 3.14153 3.14145 3.14148 -3.13010 0.01122 0.01130 -3.13055 -0.00073 -2.10618 2.10470 3.14093 1.03548 -1.03683 0.00004 -3.14147 3.14157 0.00006 2.10471 -2.10617 -0.00071 -1.03691 1.03539 3.14085 0.00003 -3.14155 -3.14153 0.00007 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -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 0.00000 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 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00006 0.00006 0.00017 0.00017 -0.01302 -0.01273 -0.01273 -0.01245 -0.00008 -0.00011 -0.00008 -0.00006 -0.00008 -0.00006 0.00003 -0.00001 0.00001 -0.00003 -0.00009 -0.00011 -0.00009 -0.00007 -0.00009 -0.00006 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00015 -0.00018 0.00006 -0.00006 0.00001 -0.00002 0.00000 -0.00004 -0.00041 -0.00034 -0.00047 -0.00040 0.00021 0.00021 0.00020 0.00015 0.00015 0.00014 0.00000 -0.00008 0.00006 -0.00002 0.00015 0.00015 0.00015 0.00024 0.00025 0.00024 0.00001 0.00006 -0.00009 -0.00004 -0.00006 0.00002 -0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00009 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00007 0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00006 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00016 -0.00016 0.00001 -0.00003 0.00007 0.00005 0.00017 0.00012 -0.01343 -0.01307 -0.01320 -0.01284 0.00013 0.00010 0.00012 0.00009 0.00006 0.00008 0.00003 -0.00009 0.00007 -0.00005 0.00006 0.00004 0.00006 0.00017 0.00015 0.00018 0.00005 0.00005 -0.00008 -0.00007 2.88309 2.58986 2.70573 2.88309 2.58986 2.70573 2.08456 2.08891 2.08893 2.08893 2.08891 2.08456 2.07026 2.06865 2.07026 2.06865 2.35831 2.35831 2.57777 2.13438 2.02956 2.11924 2.13438 2.02956 2.11924 1.93595 1.93260 1.93256 1.89522 1.89519 1.87050 1.93256 1.93260 1.93595 1.87050 1.89519 1.89522 2.11109 2.12084 2.05126 2.11109 2.12084 2.05126 3.20701 3.20700 3.12548 3.12541 3.14159 3.14157 3.14162 3.14160 3.13965 -0.00184 -0.00190 3.13979 -0.00060 -2.10608 2.10482 3.14102 1.03554 -1.03674 0.00007 -3.14156 -3.14155 0.00001 2.10476 -2.10614 -0.00066 -1.03674 1.03555 3.14103 0.00008 -3.14150 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000004 0.029408 0.009024 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.881964e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 3 5 7 4 6 8 11 12 13 14 15 16 17 18 19 20 9 10 10 1.5257 1.3705 1.4318 1.5257 1.3705 1.4318 1.1031 1.1054 1.1054 1.1054 1.1054 1.1031 1.0955 1.0947 1.0955 1.0947 1.248 1.248 1.3641 -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 3 3 5 4 4 6 1 1 1 11 11 12 2 2 2 14 14 15 1 1 17 2 2 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 5 7 7 6 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 18 19 20 20 122.2916 116.2802 121.4282 122.2915 116.2802 121.4282 110.9227 110.7257 110.7267 108.5884 108.5868 107.1749 110.7263 110.7261 110.9227 107.1749 108.5868 108.5884 120.9566 121.5174 117.526 120.9566 121.5173 117.526 -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 A25 A26 A27 A28 A29 A30 A31 1 2 7 8 1 2 7 7 8 9 10 7 8 9 9 10 10 9 9 10 10 18 20 18 20 18 20 18 -1 -1 -1 -1 -2 -2 -2 183.7573 -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 = 0.0 183.7571 179.0758 179.0744 179.9953 179.9962 179.9917 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 5 5 5 5 5 7 7 7 3 3 7 7 6 6 6 8 8 8 4 4 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 4 6 4 6 11 12 13 11 12 13 17 18 17 18 14 15 16 14 15 16 19 20 19 180.6583 0.6431 0.6476 180.6325 -0.0417 -120.6752 120.5904 179.9619 59.3284 -59.406 0.0023 -179.9927 -180.0015 0.0035 120.5909 -120.6748 -0.041 -59.4108 59.3236 179.9574 0.0019 -179.9975 180.0036 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:5,3,6,4,9,10,7,8,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,5.2,6.2,7.2,8.2,9.3,10.3/rA:20C3C3CCC3C3C2C2C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s7;s8s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.627838 0.000000 1.500366 7.466057 0.000000 7.466059 1.500360 8.486446 0.000000 1.341418 7.381037 2.483982 8.012966 0.000000 7.381396 1.341441 8.013367 2.483767 8.282841 0.000000 1.427200 5.200647 2.521670 6.065471 2.389679 5.977281 0.000000 5.200648 1.427199 6.065452 2.521725 5.976951 2.389873 3.773463 0.000000 2.627965 3.999874 3.599187 4.900643 3.488727 4.804972 1.200773 2.572690 0.000000 3.999967 2.627872 4.900860 3.598909 4.804610 3.489119 2.572780 1.200684 1.372006 0.000000 2.165695 8.520829 1.095317 9.493433 2.622812 9.099692 3.450026 7.109677 4.594748 5.929803 0.000000 2.144014 7.384951 1.095328 8.461559 3.198264 7.849698 2.818816 6.028806 3.727719 4.921515 1.768658 0.000000 2.143938 7.385343 1.095327 8.502718 3.198218 7.810946 2.818806 6.028850 3.727622 4.921582 1.768604 1.776690 0.000000 7.385237 2.143950 8.502626 1.095351 7.810432 3.198048 6.028799 2.818781 4.921162 3.727258 9.467880 8.616705 8.492902 0.000000 7.385038 2.143903 8.461616 1.095257 7.849381 3.197999 6.028883 2.818920 4.921364 3.727349 9.434501 8.374026 8.616839 1.776697 0.000000 8.520842 2.165741 9.493458 1.095304 9.099291 2.622536 7.109705 3.450092 5.929633 4.594546 10.518094 9.434477 9.467997 1.768588 1.768560 0.000000 2.118298 8.458649 2.716510 9.097035 1.085413 9.337249 3.390401 7.049575 4.534433 5.869529 2.391475 3.472352 3.472300 8.883953 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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 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 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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|19 H 1S|2S|20 H 1S|2S 1.17437 0.81402 0.76145 0.33574 0.88397 0.94081 0.78279 -0.10316 -0.16395 0.19159 1.17437 0.81402 0.76144 0.33574 0.88399 0.94079 0.78279 -0.10320 -0.16390 0.19158 1.17417 0.81429 0.72720 0.72483 0.91798 0.89141 0.93653 0.20085 0.17637 0.23111 1.17417 0.81429 0.72721 0.72482 0.91798 0.89142 0.93654 0.20085 0.17638 0.23111 1.17440 0.81410 0.75366 0.62887 0.94423 0.93770 0.74727 0.25238 0.17413 0.27284 1.17440 0.81410 0.75367 0.62883 0.94427 0.93770 0.74727 0.25234 0.17420 0.27285 1.17445 0.81367 0.75153 0.36274 0.97672 0.80155 0.80560 -0.01354 0.20471 0.20085 1.17445 0.81367 0.75152 0.36261 0.97675 0.80158 0.80562 -0.01349 0.20467 0.20081 1.17433 0.81384 0.74883 0.20567 0.96677 0.83984 0.83104 0.02435 0.20132 0.17733 1.17433 0.81384 0.74883 0.20561 0.96680 0.83985 0.83105 0.02436 0.20130 0.17733 0.51295 0.26068 0.51118 0.24948 0.51118 0.24956 0.51117 0.24959 0.51121 0.24944 0.51296 0.26066 0.51745 0.25732 0.51580 0.24088 0.51749 0.25722 0.51581 0.24090 -0.0005 0.0000 -0.0519 0.0519 -41.5814 -55.8444 -62.5391 -2.4662 0.0008 0.0003 11.7403 -2.5227 -9.2175 -2.4662 0.0008 0.0003 0.0010 0.0023 -0.7762 -0.0042 0.0025 -0.5283 0.0004 0.0009 1.3408 1.8136 -3257.2239 -358.3970 -82.1893 8.7723 0.0201 38.4505 0.0012 0.0018 0.0009 -645.4031 -686.6177 -75.0961 0.0077 0.0044 -12.3350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:5,3,6,4,9,10,7,8,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,5.2,6.2,7.2,8.2,9.3,10.3/rA:20C3C3CCC3C3C2C2C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s7;s8s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.720616 0.000000 1.525694 7.479084 0.000000 7.479118 1.525694 8.447630 0.000000 1.370482 7.562068 2.537723 8.106887 0.000000 7.562041 1.370482 8.106819 2.537723 8.541601 0.000000 1.431820 5.289872 2.512428 6.067845 2.444324 6.160699 0.000000 5.289870 1.431820 6.067819 2.512428 6.160717 2.444323 3.859923 0.000000 2.678349 4.042300 3.590879 4.870053 3.615137 4.933628 1.247963 2.611990 0.000000 4.042300 2.678349 4.870040 3.590881 4.933637 3.615135 2.611990 1.247963 1.364112 0.000000 2.178672 8.553172 1.103105 9.475474 2.654867 9.206036 3.446195 7.133959 4.605494 5.919464 0.000000 2.177918 7.352143 1.105396 8.405052 3.263520 7.878161 2.805302 5.982979 3.689143 4.851488 1.793358 0.000000 2.177941 7.353524 1.105410 8.409644 3.263075 7.876788 2.805875 5.984065 3.689997 4.852524 1.793351 1.779177 0.000000 7.353619 2.177935 8.409701 1.105410 7.876916 3.263072 5.984144 2.805903 4.852581 3.690038 9.400534 8.511711 8.329526 0.000000 7.352146 2.177924 8.405030 1.105396 7.878203 3.263522 5.982974 2.805275 4.851467 3.689108 9.396127 8.317785 8.511634 1.779177 0.000000 8.553200 2.178672 9.475463 1.103105 9.206103 2.654867 7.133981 3.446195 5.919474 4.605495 10.518566 9.396132 9.400469 1.793350 1.793358 0.000000 2.150125 8.639540 2.771304 9.202347 1.095535 9.589592 3.443348 7.230083 4.655971 5.994458 2.425680 3.540725 3.539968 8.964687 8.965476 10.301377 0.000000 2.155248 7.328968 3.542163 7.675330 1.094687 8.429490 2.704769 5.992417 3.650981 4.834868 3.748074 4.195050 4.194664 7.373843 7.377999 8.777734 1.872704 0.000000 8.639517 2.150125 9.202279 2.771304 9.589600 1.095535 7.230069 3.443347 5.994451 4.655970 10.301311 8.965426 8.964563 3.539967 3.540726 2.425680 10.647167 9.431298 0.000000 7.328915 2.155248 7.675234 3.542163 8.429460 1.094687 5.992381 2.704768 4.834850 3.650978 8.777637 7.377926 7.373695 4.194676 4.195037 3.748074 9.431257 8.458705 1.872704 0.000000 4.5573361 0.3738733 0.3470426 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 2891 LenP2D= 10006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.24D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.159931690537 -386.240474112164 -0.080542421626 -386.343023088958 -0.102548976794 -386.343363042232 -0.000339953274 -386.358086546204 -0.014723503972 -386.358652612160 -0.000566065956 -386.358779518448 -0.000126906288 -386.358781618383 -0.000002099935 -386.358838940580 -0.000057322197 -386.358839023964 -0.000000083384 -386.358839010522 0.000000013442 -386.358839065055 -0.000000054533 -386.358839073182 -0.000000008127 -386.358839074098 -0.000000000916 -386.358839074140 -0.000000000042 -386.358839074152 -0.000000000012 -386.358839074 16 3.848369428617e+02 -1.691152396385e+03 5.223824815560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27379456. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86657616e-04 -1.69625990e-05 -2.04360603e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011013351 0.009472789 -0.000724000 -0.010952553 -0.009436916 -0.000685131 -0.001505547 0.006462974 -0.000423863 0.001485445 -0.006482129 -0.000389921 -0.012681948 -0.023047215 0.001653158 0.012554126 0.023045552 0.001655603 -0.080775579 0.002317864 -0.000271799 0.081002178 -0.002297076 -0.000296175 0.088710166 0.002663536 -0.000074354 -0.088915014 -0.002683560 -0.000026375 -0.004661827 -0.002900172 0.000204963 0.002314994 0.005325341 -0.004323457 0.002306678 0.005911998 0.003489114 -0.002306073 -0.005906703 0.003473383 -0.002326939 -0.005359725 -0.004359956 0.004666507 0.002911432 0.000207633 -0.007228776 -0.000566588 0.000033642 0.002892236 -0.005372740 0.000415314 0.007299718 0.000556556 0.000027894 -0.002891143 0.005384781 0.000414327 0.088915014 0.022816006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.370206645226 -386.370283397682 -0.000076752456 -386.370283423796 -0.000000026114 -386.370382202709 -0.000098778914 -386.370381073714 0.000001128995 -386.370382374589 -0.000001300875 -386.370382378212 -0.000000003623 -386.370382395434 -0.000000017222 -386.370382395484 -0.000000000049 -386.370382395492 -0.000000000009 -386.370382395510 -0.000000000017 -386.370382396 11 3.841225413881e+02 -1.679063790692e+03 5.167353279717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27377714. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -9.942583 -9.942565 -9.930038 -9.929559 -9.924185 -9.924181 -9.904755 -9.904747 -9.899788 -9.899784 -0.753955 -0.749283 -0.709618 -0.661836 -0.628589 -0.628201 -0.582403 -0.540593 -0.505718 -0.435419 -0.432911 -0.398325 -0.396906 -0.378655 -0.377523 -0.346691 -0.345129 -0.329985 -0.329087 -0.317138 -0.300839 -0.277448 -0.239665 -0.214182 -0.192038 -0.091010 -0.048459 -0.033794 0.039357 0.077952 0.090445 0.109982 0.115519 0.118855 0.127614 0.139681 0.140511 0.141296 0.154546 0.166552 0.167913 0.175999 0.179361 0.191590 0.194338 0.199438 0.210866 0.239579 0.239691 0.249828 0.252071 0.261642 0.284013 0.297676 0.303761 0.308661 0.315618 0.321899 0.340632 0.341805 0.357234 0.365354 0.374073 0.382165 0.422834 0.473826 0.475225 0.480700 0.531529 0.532491 0.551440 0.552463 0.563421 0.629196 0.637810 0.656237 0.673069 0.736052 0.766939 0.840707 0.848274 0.895705 0.924884 0.933076 0.954845 1.012934 1.024151 1.049822 1.062957 1.069568 1.071424 1.108879 1.122827 1.155668 1.180849 1.199809 1.205401 1.235699 1.297232 1.300505 22.240407 22.479336 22.519215 22.596172 22.607194 22.614886 22.676773 22.692033 22.826355 22.852082 15.956232 15.958084 15.950075 15.951532 15.953614 15.953457 15.955227 15.956120 15.956014 15.956373 1.607833 1.561099 1.730854 1.795040 1.422389 1.431294 1.603431 1.512141 1.584811 1.188303 1.181041 1.134059 1.147956 0.929307 0.931904 1.192033 1.190966 1.188829 1.208465 1.064326 1.141690 1.104172 1.132393 1.303666 1.226542 1.319649 1.509285 1.416961 1.530964 0.896128 1.413208 1.136045 0.880574 1.073571 1.404202 1.470542 1.715752 1.372675 0.971155 0.957825 1.600415 1.295855 0.954670 1.082428 1.261532 0.863154 0.841433 1.308446 1.422466 1.547496 1.290012 1.353696 1.293903 1.169747 1.371945 1.651714 1.035191 1.333463 1.385848 1.601817 2.269515 1.447912 2.418624 1.366934 1.492113 2.133008 1.448653 1.685734 2.104266 1.941985 3.259619 3.230068 1.572897 1.778510 1.682663 1.515400 1.622450 1.921112 3.194122 2.194633 3.045278 2.779043 3.167206 3.056915 3.206216 3.046783 2.729356 2.894539 2.520700 2.516219 2.788626 4.110373 2.693042 2.652566 3.025390 2.647011 2.560558 3.065303 3.108769 3.117690 57.384489 57.392184 57.385078 57.385604 57.393724 57.387638 57.392568 57.385541 57.435786 57.440087 3.841225413881D+02 PT641.100S 2017-07-12T15:09:57.000+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 C C C C C C C C C C H H H H H H H H H H 0.382386 0.382373 -0.794737 -0.794758 -0.699590 -0.699638 -0.078274 -0.078201 0.016675 0.016689 0.226372 0.239339 0.239263 0.239242 0.239346 0.226381 0.225233 0.243318 0.225293 0.243288 0.00000 -9.92418 -9.90476 -9.90475 -9.89979 -9.89978 -0.75396 -0.74928 -0.70962 -0.66184 -0.62859 -0.62820 -0.58240 -0.54059 -0.50572 -0.43542 -0.43291 -0.39832 -0.39691 -0.37865 -0.37752 -0.34669 -0.34513 -0.32999 -0.32909 -0.31714 -0.30084 -0.27745 -0.23967 -0.21418 -0.19204 -0.09101 -0.04846 -0.03379 0.03936 0.07795 0.09044 0.10998 0.11552 0.11885 0.12761 0.13968 0.14051 0.14130 0.15455 0.16655 0.16791 0.17600 0.17936 0.19159 0.19434 0.19944 0.21087 0.23958 0.23969 0.24983 0.25207 0.26164 0.28401 0.29768 0.30376 0.30866 0.31562 0.32190 0.34063 0.34180 0.35723 0.36535 0.37407 0.38217 0.42283 0.47383 0.47523 0.48070 0.53153 0.53249 0.55144 0.55246 0.56342 0.62920 0.63781 0.65624 0.67307 0.73605 0.76694 0.84071 0.84827 0.89570 0.92488 0.93308 0.95484 1.01293 1.02415 1.04982 1.06296 1.06957 1.07142 1.10888 1.12283 1.15567 1.18085 1.19981 1.20540 1.23570 1.29723 1.30050 22.24041 22.47934 22.51922 22.59617 22.60719 22.61489 22.67677 22.69203 22.82635 22.85208 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 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 -9.94258 -9.94257 -9.93004 -9.92956 -9.92419 -9.92418 -9.90476 -9.90475 -9.89979 -9.89978 -0.75396 -0.74928 -0.70962 -0.66184 -0.62859 -0.62820 -0.58240 -0.54059 -0.50572 -0.43542 -0.43291 -0.39832 -0.39691 -0.37865 -0.37752 -0.34669 -0.34513 -0.32999 -0.32909 -0.31714 -0.30084 -0.27745 -0.23967 -0.21418 -0.19204 -0.09101 -0.04846 -0.03379 0.03936 0.07795 0.09044 0.10998 0.11552 0.11885 0.12761 0.13968 0.14051 0.14130 0.15455 0.16655 0.16791 0.17600 0.17936 0.19159 0.19434 0.19944 0.21087 0.23958 0.23969 0.24983 0.25207 0.26164 0.28401 0.29768 0.30376 0.30866 0.31562 0.32190 0.34063 0.34180 0.35723 0.36535 0.37407 0.38217 0.42283 0.47383 0.47523 0.48070 0.53153 0.53249 0.55144 0.55246 0.56342 0.62920 0.63781 0.65624 0.67307 0.73605 0.76694 0.84071 0.84827 0.89570 0.92488 0.93308 0.95484 1.01293 1.02415 1.04982 1.06296 1.06957 1.07142 1.10888 1.12283 1.15567 1.18085 1.19981 1.20540 1.23570 1.29723 1.30050 22.24041 22.47934 22.51922 22.59617 22.60719 22.61489 22.67677 22.69203 22.82635 22.85208 -0.42449 0.42463 0.00012 -0.00026 -0.00284 -0.00324 0.00273 -0.00261 -0.00059 -0.00051 -0.06458 -0.07139 0.03598 0.01593 0.01124 -0.01165 0.01766 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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|19 H 1S|2S|20 H 1S|2S 1.17442 0.81405 0.76006 0.37061 0.87458 0.92709 0.77705 -0.10035 -0.15718 0.20083 1.17442 0.81405 0.76006 0.37061 0.87458 0.92709 0.77705 -0.10035 -0.15718 0.20083 1.17422 0.81430 0.72590 0.73708 0.91531 0.87515 0.93132 0.20754 0.17040 0.23187 1.17422 0.81430 0.72590 0.73708 0.91531 0.87515 0.93132 0.20754 0.17040 0.23187 1.17444 0.81415 0.75397 0.63588 0.93579 0.92834 0.73893 0.23448 0.17667 0.28007 1.17444 0.81415 0.75397 0.63588 0.93579 0.92834 0.73893 0.23448 0.17667 0.28007 1.17449 0.81376 0.75457 0.38942 0.95779 0.79044 0.79481 -0.02877 0.20977 0.20755 1.17449 0.81376 0.75457 0.38942 0.95779 0.79044 0.79481 -0.02877 0.20977 0.20755 1.17436 0.81394 0.74981 0.24220 0.95215 0.83181 0.82113 0.01467 0.21064 0.18931 1.17436 0.81394 0.74981 0.24220 0.95215 0.83181 0.82113 0.01467 0.21064 0.18931 0.50996 0.26641 0.50720 0.25455 0.50720 0.25456 0.50720 0.25456 0.50720 0.25455 0.50996 0.26641 0.51232 0.26612 0.51121 0.24964 0.51232 0.26612 0.51121 0.24964 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.358844 0.358844 -0.783099 -0.783100 -0.672737 -0.672737 -0.063829 -0.063828 -0.000016 -0.000016 0.223634 0.238244 0.238244 0.238244 0.238245 0.223634 0.221565 0.239150 0.221565 0.239150 0.00000 2.92343161e-06 1.91875880e-05 -1.97906690e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0050 0.0050 -41.1206 -55.8494 -63.3139 -2.1889 -0.0003 -0.0001 12.3074 -2.4215 -9.8859 -2.1889 -0.0003 -0.0001 -0.0021 0.0023 1.9117 -0.0010 0.0006 0.3742 -0.0011 0.0008 0.6864 0.1763 -3321.8538 -370.6395 -82.5536 -8.7652 -0.0254 12.0299 -0.0030 -0.0224 -0.0036 -658.8207 -711.5395 -78.7935 -0.0024 -0.0066 -24.0590 0 -386.3703824 3.514E-9 6.006E-6 9.1502261,-1.8002892,-7.3499369,-1.627395,-0.0002253,-0.0000482 C01 [X(C10H10)] 0.0000029 0.0000192 -0.0019791 @ 0.000004835 0.000016125 0.000004480 -0.000004716 -0.000016400 -0.000004379 -0.000000282 -0.000016681 0.000002425 0.000000324 0.000016669 0.000005583 -0.000008197 -0.000016029 -0.000000479 0.000008111 0.000016053 -0.000003185 -0.000004035 -0.000002243 -0.000000215 0.000004032 0.000001874 0.000003432 0.000004573 0.000001144 -0.000000521 -0.000004636 -0.000000515 0.000001056 0.000002121 -0.000001557 0.000000904 -0.000001178 0.000005523 -0.000002328 0.000000409 0.000001681 -0.000002324 -0.000000125 -0.000002724 -0.000002121 0.000000877 -0.000004464 -0.000002137 -0.000002143 0.000001549 0.000001131 0.000002110 0.000003060 -0.000001159 0.000004445 0.000003892 -0.000001529 -0.000002076 -0.000003083 0.000000922 -0.000004450 -0.000003875 0.000000444 120.107 AuxInfo=1/0/N:5,3,6,4,9,10,7,8,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,5.2,6.2,7.2,8.2,9.3,10.3/rA:20C3C3CCC3C3C2C2C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s7;s8s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138433 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:5,3,6,4,9,10,7,8,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,5.2,6.2,7.2,8.2,9.3,10.3/rA:20C3C3CCC3C3C2C2C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s7;s8s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3032.inp" -scrdir="/scratch/" chk=000138433-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 000138433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000016 0.000006 0.025560 0.008695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.097166e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.8355374602 120 280 120 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:5,3,6,4,9,10,7,8,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,5.2,6.2,7.2,8.2,9.3,10.3/rA:20C3C3CCC3C3C2C2C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s7;s8s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.720616 0.000000 1.525694 7.479083 0.000000 7.479118 1.525694 8.447629 0.000000 1.370483 7.562068 2.537724 8.106887 0.000000 7.562041 1.370483 8.106818 2.537722 8.541601 0.000000 1.431820 5.289871 2.512427 6.067845 2.444324 6.160699 0.000000 5.289870 1.431820 6.067818 2.512428 6.160716 2.444324 3.859923 0.000000 2.678348 4.042300 3.590878 4.870053 3.615136 4.933629 1.247962 2.611990 0.000000 4.042300 2.678348 4.870040 3.590881 4.933637 3.615135 2.611990 1.247962 1.364113 0.000000 2.178672 8.553172 1.103106 9.475474 2.654868 9.206037 3.446195 7.133960 4.605494 5.919464 0.000000 2.177918 7.352143 1.105395 8.405052 3.263520 7.878161 2.805302 5.982979 3.689143 4.851488 1.793358 0.000000 2.177941 7.353524 1.105410 8.409644 3.263075 7.876788 2.805875 5.984065 3.689997 4.852524 1.793351 1.779177 0.000000 7.353619 2.177935 8.409700 1.105410 7.876915 3.263071 5.984144 2.805903 4.852580 3.690037 9.400534 8.511710 8.329526 0.000000 7.352146 2.177923 8.405030 1.105396 7.878202 3.263523 5.982974 2.805276 4.851467 3.689108 9.396127 8.317786 8.511633 1.779176 0.000000 8.553200 2.178672 9.475463 1.103105 9.206102 2.654867 7.133981 3.446195 5.919474 4.605495 10.518567 9.396132 9.400469 1.793350 1.793358 0.000000 2.150125 8.639540 2.771305 9.202347 1.095535 9.589593 3.443348 7.230083 4.655971 5.994458 2.425680 3.540726 3.539968 8.964687 8.965476 10.301377 0.000000 2.155249 7.328968 3.542164 7.675331 1.094687 8.429490 2.704770 5.992417 3.650981 4.834869 3.748075 4.195050 4.194664 7.373843 7.377999 8.777734 1.872704 0.000000 8.639516 2.150125 9.202278 2.771303 9.589600 1.095534 7.230068 3.443347 5.994450 4.655969 10.301311 8.965426 8.964563 3.539966 3.540726 2.425680 10.647167 9.431298 0.000000 7.328915 2.155249 7.675233 3.542163 8.429460 1.094688 5.992380 2.704768 4.834851 3.650978 8.777637 7.377926 7.373694 4.194676 4.195038 3.748075 9.431257 8.458706 1.872705 0.000000 C10H10 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 0 120.107 AuxInfo=1/0/N:5,3,6,4,9,10,7,8,1,2/E:(1,3)(2,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,5.2,6.2,7.2,8.2,9.3,10.3/rA:20C3C3CCC3C3C2C2C2C2HHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s7;s8s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 4.5573356 0.3738733 0.3470426 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= 3240 NPrTT= 16530 LenC2= 2891 LenP2D= 10006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.24D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.191821799746 -386.258438456554 -0.066616656808 -386.353506820526 -0.095068363972 -386.351646857023 0.001859963503 -386.367993387060 -0.016346530037 -386.370027284237 -0.002033897177 -386.370279174502 -0.000251890265 -386.370283171909 -0.000003997407 -386.370382214550 -0.000099042641 -386.370382245883 -0.000000031333 -386.370382247336 -0.000000001453 -386.370382299862 -0.000000052526 -386.370382303781 -0.000000003919 -386.370382304471 -0.000000000691 -386.370382304513 -0.000000000041 -386.370382304513 0.000000000000 -386.370382304515 -0.000000000002 -386.370382305 17 3.841225413022e+02 -1.679063790844e+03 5.167353297774e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27377914. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27366645. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.72D-15 1.59D-09 XBig12= 1.45D+03 3.41D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.72D-15 1.59D-09 XBig12= 7.70D+02 8.52D+00. 60 vectors produced by pass 2 Test12= 4.72D-15 1.59D-09 XBig12= 8.63D+00 4.55D-01. 60 vectors produced by pass 3 Test12= 4.72D-15 1.59D-09 XBig12= 1.08D-03 4.93D-03. 35 vectors produced by pass 4 Test12= 4.72D-15 1.59D-09 XBig12= 2.77D-07 8.72D-05. 6 vectors produced by pass 5 Test12= 4.72D-15 1.59D-09 XBig12= 6.93D-11 1.40D-06. 1 vectors produced by pass 6 Test12= 4.72D-15 1.59D-09 XBig12= 2.69D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.260 -37.719 99.846 0.003 -0.001 52.489 722.304 -150.397 189.765 0.010 -0.003 74.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397.500S 2017-07-12T15:12:32.000+02:00 -9.94258 -9.94257 -9.93004 -9.92956 -9.92419 -9.92418 -9.90475 -9.90475 -9.89979 -9.89978 -0.75396 -0.74928 -0.70962 -0.66184 -0.62859 -0.62820 -0.58240 -0.54059 -0.50572 -0.43542 -0.43291 -0.39832 -0.39691 -0.37865 -0.37752 -0.34669 -0.34513 -0.32999 -0.32909 -0.31714 -0.30084 -0.27745 -0.23966 -0.21418 -0.19204 -0.09101 -0.04846 -0.03379 0.03936 0.07795 0.09044 0.10998 0.11552 0.11885 0.12761 0.13968 0.14051 0.14130 0.15455 0.16655 0.16791 0.17600 0.17936 0.19159 0.19434 0.19944 0.21087 0.23958 0.23969 0.24983 0.25207 0.26164 0.28401 0.29768 0.30376 0.30866 0.31562 0.32190 0.34063 0.34180 0.35723 0.36535 0.37407 0.38217 0.42283 0.47383 0.47523 0.48070 0.53153 0.53249 0.55144 0.55246 0.56342 0.62920 0.63781 0.65624 0.67307 0.73605 0.76694 0.84071 0.84827 0.89570 0.92488 0.93308 0.95484 1.01293 1.02415 1.04982 1.06296 1.06957 1.07142 1.10888 1.12283 1.15567 1.18085 1.19981 1.20540 1.23570 1.29723 1.30050 22.24041 22.47934 22.51922 22.59617 22.60719 22.61489 22.67677 22.69203 22.82635 22.85208 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 C C C C C C C C C C H H H H H H H H H H 0.358845 0.358845 -0.783100 -0.783100 -0.672737 -0.672737 -0.063829 -0.063829 -0.000015 -0.000016 0.223634 0.238244 0.238244 0.238244 0.238245 0.223634 0.221565 0.239150 0.221566 0.239149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.358845 0.358845 -0.082977 -0.082978 -0.212023 -0.212022 -0.063829 -0.063829 -0.000015 -0.000016 0.00000 -3.21484222e-06 1.86277641e-05 1.97871615e-03 2.92259769e+02 -3.77193526e+01 9.98456052e+01 3.12306065e-03 -9.91721887e-04 5.24889396e+01 -11.8858 -2.1257 0.0001 0.0003 0.0005 2.8528 13.1851 46.2660 63.1685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1763 46.2648 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