Gaussian 09 GINC-KIMIK2025 CBGUSER 000012315 EM64L-G09RevD.01 22-Apr-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 62.0495 0 1 AuxInfo=1/0/N:4,5,3,2,1/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s3;s1;s2;s2;s3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6325.inp" -scrdir="/scratch/" chk=000012315.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 5 10 3 6 7 4 8 9 11 12 13 14 15 16 1.458 1.4561 1.0196 1.5266 1.0966 1.097 1.5209 1.097 1.0968 1.0946 1.0947 1.0946 1.0949 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 6 2 2 2 4 4 8 3 3 3 11 11 12 1 1 1 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 5 10 10 3 6 7 6 7 7 4 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 110.8958 109.6446 109.2898 110.3092 109.9552 110.1896 109.2132 109.2772 107.8502 111.3575 110.1581 110.0657 108.8735 109.1068 107.1746 111.009 111.0216 110.2534 108.3151 108.0741 108.0603 111.5703 109.4367 111.2427 107.8713 109.1181 107.4579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 5 5 5 10 10 10 2 2 2 10 10 10 1 1 1 6 6 6 7 7 7 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 6 7 3 6 7 14 15 16 14 15 16 4 8 9 4 8 9 4 8 9 11 12 13 11 12 13 11 12 13 178.581 -60.9091 57.8399 57.8016 178.3115 -62.9396 -61.3133 179.3832 60.7957 59.6758 -59.6276 -178.2151 -179.1279 -58.2275 59.7399 59.9181 -179.1815 -61.214 -57.8423 63.0581 -178.9745 -60.2113 60.3332 -179.9436 178.1387 -61.3168 58.4064 61.4796 -177.9759 -58.2527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 1378 NPrTT= 6693 LenC2= 1362 LenP2D= 5169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.76D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00426 0.00498 0.00927 0.02192 0.03606 0.04390 0.04911 0.05565 0.05591 0.05624 0.06891 0.07619 0.08151 0.09192 0.11864 0.12190 0.12753 0.15799 0.15944 0.15999 0.16013 0.16233 0.16536 0.21044 0.22491 0.25764 0.29769 0.30647 0.33245 0.33976 0.34043 0.34126 0.34156 0.34206 0.34260 0.34283 0.34298 0.34416 0.37351 0.38516 0.44453 RFO step: Lambda=-3.24722844D-08. 1 2 0.00046148 0.00000020 0.00000099 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.79181 2.78543 1.94447 2.91315 2.09598 2.12089 2.91685 2.09850 2.09061 2.09069 2.09101 2.08835 2.11461 2.08755 2.09064 2.00321 1.94132 1.95610 1.94021 1.88410 1.96878 1.90692 1.90503 1.85608 1.96485 1.90547 1.89218 1.90996 1.92809 1.86019 1.93716 1.94100 1.94156 1.87929 1.88041 1.88170 1.99822 1.91604 1.91035 1.88692 1.87240 1.87573 -3.12177 -1.03057 1.01498 0.91758 3.00878 -1.22886 -0.98728 -3.11297 1.11532 1.24914 -0.87655 -2.93145 -3.13754 -1.01276 1.00721 1.06807 -3.09033 -1.07036 -0.95488 1.16990 -3.09331 -1.04068 1.05112 -3.13426 3.12027 -1.07111 1.02669 1.07742 -3.11397 -1.01616 -0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00009 0.00001 0.00004 -0.00004 0.00002 0.00011 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00006 -0.00004 0.00000 -0.00001 -0.00009 0.00014 0.00007 0.00002 -0.00015 -0.00015 0.00006 -0.00005 0.00009 0.00012 -0.00004 -0.00012 0.00000 0.00004 0.00008 -0.00004 0.00001 -0.00004 -0.00004 0.00002 0.00009 0.00010 -0.00015 0.00009 -0.00016 -0.00015 -0.00020 -0.00007 -0.00002 -0.00008 0.00005 0.00013 0.00024 0.00032 0.00004 0.00016 0.00024 -0.00010 -0.00012 0.00000 -0.00018 -0.00019 -0.00008 -0.00009 -0.00010 0.00001 0.00004 0.00013 0.00010 -0.00001 0.00007 0.00004 0.00008 0.00017 0.00014 -0.00010 0.00005 0.00000 -0.00007 -0.00003 -0.00002 0.00009 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00022 -0.00015 -0.00004 0.00005 -0.00012 -0.00004 -0.00002 0.00006 0.00008 -0.00016 0.00003 0.00011 0.00000 -0.00005 0.00008 -0.00007 -0.00003 -0.00001 0.00005 0.00004 0.00002 0.00001 -0.00013 0.00002 0.00002 0.00006 0.00003 -0.00039 -0.00047 -0.00048 -0.00001 -0.00009 -0.00009 0.00075 0.00082 0.00085 0.00031 0.00038 0.00041 -0.00023 -0.00031 -0.00014 -0.00009 -0.00017 0.00000 -0.00020 -0.00029 -0.00012 0.00021 0.00022 0.00022 0.00029 0.00029 0.00030 0.00022 0.00022 0.00022 -0.00005 0.00014 0.00001 -0.00003 -0.00007 0.00000 0.00020 -0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00005 -0.00022 -0.00016 -0.00012 0.00019 -0.00006 -0.00003 -0.00017 -0.00009 0.00015 -0.00021 0.00012 0.00023 -0.00004 -0.00017 0.00008 -0.00003 0.00005 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00004 0.00012 -0.00013 0.00015 -0.00013 -0.00054 -0.00067 -0.00054 -0.00003 -0.00017 -0.00004 0.00088 0.00106 0.00118 0.00036 0.00053 0.00065 -0.00033 -0.00043 -0.00014 -0.00026 -0.00037 -0.00008 -0.00029 -0.00039 -0.00011 0.00026 0.00035 0.00033 0.00027 0.00037 0.00034 0.00029 0.00039 0.00036 2.79175 2.78557 1.94447 2.91312 2.09591 2.12090 2.91704 2.09845 2.09061 2.09068 2.09100 2.08837 2.11460 2.08757 2.09059 2.00299 1.94116 1.95597 1.94040 1.88404 1.96875 1.90675 1.90493 1.85623 1.96465 1.90559 1.89241 1.90992 1.92793 1.86027 1.93713 1.94106 1.94151 1.87935 1.88040 1.88168 1.99825 1.91599 1.91047 1.88679 1.87254 1.87560 -3.12231 -1.03124 1.01443 0.91754 3.00861 -1.22890 -0.98640 -3.11191 1.11649 1.24950 -0.87602 -2.93080 -3.13786 -1.01318 1.00707 1.06781 -3.09070 -1.07044 -0.95517 1.16951 -3.09342 -1.04042 1.05147 -3.13394 3.12054 -1.07075 1.02703 1.07771 -3.11358 -1.01580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.001408 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.956931e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 5 10 3 6 7 4 8 9 11 12 13 14 15 16 1.4774 1.474 1.029 1.5416 1.1091 1.1223 1.5435 1.1105 1.1063 1.1063 1.1065 1.1051 1.119 1.1047 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 5 1 1 1 3 3 6 2 2 2 4 4 8 3 3 3 11 11 12 1 1 1 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 5 10 10 3 6 7 6 7 7 4 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 114.7756 111.2294 112.076 111.1658 107.9507 112.8027 109.2587 109.1499 106.3457 112.5778 109.1755 108.4139 109.4327 110.4716 106.5812 110.9913 111.2114 111.2433 107.6755 107.7394 107.8136 114.4898 109.7809 109.4551 108.1123 107.2805 107.4712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 5 5 5 10 10 10 2 2 2 10 10 10 1 1 1 6 6 6 7 7 7 2 2 2 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 6 7 3 6 7 14 15 16 14 15 16 4 8 9 4 8 9 4 8 9 11 12 13 11 12 13 11 12 -178.8642 -59.0473 58.1538 52.5734 172.3903 -70.4086 -56.567 -178.3603 63.9029 71.5707 -50.2227 -167.9595 -179.7676 -58.0266 57.709 61.1962 -177.0629 -61.3273 -54.7104 67.0306 -177.2338 -59.6267 60.2247 -179.58 178.7784 -61.3702 58.8251 61.7315 -178.4171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 62.0495 AuxInfo=1/0/N:4,5,3,2,1/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s3;s1;s2;s2;s3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.457985 0.000000 2.449757 1.526604 0.000000 3.799878 2.516877 1.520868 0.000000 1.456147 2.400111 3.752414 4.916514 0.000000 2.102284 1.096610 2.152883 2.751081 2.660758 0.000000 2.105537 1.097049 2.154029 2.735658 2.640119 1.773020 0.000000 2.694182 2.165189 1.096963 2.143762 4.045143 3.065577 2.510952 0.000000 2.704504 2.163890 1.096794 2.146630 4.066145 2.496192 3.065558 1.765453 0.000000 1.019615 2.040801 2.634113 4.044145 2.034924 2.948574 2.415034 2.441111 2.984618 0.000000 4.126956 2.778379 2.169089 1.094628 5.087293 2.560161 3.094807 3.063718 2.504077 4.601755 0.000000 4.118877 2.779570 2.169309 1.094710 5.069414 3.121439 2.544514 2.499819 3.065871 4.265777 1.774743 0.000000 4.602268 3.467927 2.159540 1.094552 5.839469 3.751029 3.740774 2.469489 2.471987 4.721031 1.771916 1.771826 0.000000 2.119304 2.686778 4.088919 5.084207 1.094896 3.059583 2.455796 4.268949 4.644541 2.407005 5.325169 4.998590 6.053523 0.000000 2.092523 3.347961 4.539750 5.833225 1.094395 3.654409 3.646484 4.696499 4.715121 2.374906 6.053798 6.037645 6.684655 1.769727 0.000000 2.115285 2.677824 4.096364 5.094801 1.094883 2.468480 3.014519 4.632628 4.302434 2.953887 5.028012 5.314195 6.068557 1.784043 1.765055 0.000000 18.3443596 2.0760981 1.9660329 -0.82424 -0.69989 -0.61911 -0.56400 -0.52404 -0.43442 -0.40768 -0.39006 -0.37530 -0.34973 -0.33318 -0.32235 -0.30036 -0.28095 -0.28055 -0.15932 0.07049 0.09531 0.11706 0.12796 0.13770 0.14633 0.16635 0.17986 0.18352 0.18846 0.19554 0.20636 0.22685 0.24327 0.25014 0.25808 0.26746 0.28415 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0.56658 0.08854 0.07254 0.19451 -1.29188 -1.33307 0.66087 0.09717 -0.00225 -1.58232 -0.67410 -0.31300 0.36232 -0.09337 -0.09316 0.03427 -0.02403 0.05487 -0.00016 -0.00015 -0.00045 -0.00015 -0.00007 0.03145 -0.02736 0.08516 0.10756 -0.00954 0.04590 -0.04742 -0.07325 0.11022 0.02906 0.17204 0.15456 -0.05561 0.01562 -0.03022 -0.05721 -0.00435 0.00668 -0.01770 0.00055 0.01111 -0.04487 0.08736 -0.05875 -0.02613 -0.04931 -0.07881 -0.07001 -0.02179 -0.03459 0.04283 0.03191 -0.05828 0.01980 0.04550 -0.04818 0.00617 -0.00598 0.01286 -0.04181 -0.05635 0.06858 -0.10145 -0.00539 0.02649 -0.11514 -0.12798 0.06610 0.33760 -0.12491 -0.26488 0.15776 -0.47137 -0.17581 -1.03440 0.12621 -0.36983 0.41619 0.48054 0.26924 -0.12662 0.19718 0.01833 0.01685 -0.00396 0.00316 0.00908 -0.00021 -0.00056 0.00444 0.00006 -0.00002 0.00115 -0.00393 0.01493 0.02172 -0.00324 0.00306 -0.00951 -0.04507 0.05884 0.00485 0.11712 0.13848 -0.05546 0.01207 -0.01112 -0.11044 -0.60350 0.20473 -0.79200 0.24738 -0.16146 -0.19462 1.40600 -0.40289 -0.50365 -0.49083 -0.98459 -0.80112 -0.36770 0.14845 0.46870 0.51243 -0.39869 -0.05134 0.04937 -0.27646 0.11457 -0.04576 0.24237 -0.50059 -0.19232 0.14229 -0.17262 -0.27993 -0.24886 0.37771 -0.83727 0.63957 -1.15749 0.53597 1.06600 -0.38935 0.58482 0.12028 1.65551 -0.18245 0.91279 -0.70311 0.01725 0.11350 -0.03357 -0.02560 -0.06041 -0.16966 0.07239 -0.02193 0.02713 1 N 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 H 1S 2S 7 H 1S 2S 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 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 1 N 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 H 1S|2S|7 H 1S|2S|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 1.15937 0.83097 0.84110 0.74389 0.90162 1.01287 1.13542 0.06229 0.24352 0.33314 1.17431 0.81425 0.73593 0.59326 0.82998 0.87448 0.94244 0.01419 0.11805 0.25040 1.17426 0.81425 0.72749 0.58711 0.86084 0.88775 0.92868 0.05924 0.14323 0.19496 1.17422 0.81437 0.72632 0.66717 0.89301 0.90729 0.92337 0.16443 0.19244 0.22133 1.17424 0.81437 0.73543 0.67002 0.85409 0.90343 0.94552 0.13273 0.18675 0.23154 0.52028 0.27038 0.52227 0.30373 0.51938 0.29241 0.51621 0.25873 0.51381 0.24404 0.51526 0.27399 0.51555 0.27680 0.51580 0.26427 0.52037 0.28969 0.51799 0.25401 0.51711 0.25658 -0.0144 0.6082 -1.1352 1.2879 -32.7945 -34.2898 -33.0337 1.0771 -1.5963 2.2346 0.5782 -0.9172 0.3390 1.0771 -1.5963 2.2346 8.7217 -4.3734 1.1432 0.1577 -3.3191 -0.3861 0.4844 -0.4446 -0.9717 2.9028 -722.9207 -107.4695 -62.3103 -0.4596 1.9390 -2.5363 1.6576 0.7908 0.5981 -139.7466 -132.9618 -24.4864 4.0107 -1.5875 -0.4940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:4,5,3,2,1/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s3;s1;s2;s2;s3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.477360 0.000000 2.490716 1.541571 0.000000 3.869438 2.566330 1.543528 0.000000 1.473985 2.486029 3.838768 5.051079 0.000000 2.103051 1.109143 2.175904 2.817752 2.718505 0.000000 2.174264 1.122329 2.184304 2.769702 2.793089 1.786193 0.000000 2.724002 2.175816 1.110477 2.180864 4.119422 3.090754 2.555304 0.000000 2.707902 2.162815 1.106302 2.191080 4.091689 2.497377 3.090790 1.777144 0.000000 1.028968 2.083812 2.664988 4.119193 2.090802 2.973800 2.558467 2.458683 2.944714 0.000000 4.197731 2.831220 2.197712 1.106343 5.220112 2.630800 3.115514 3.107952 2.557528 4.677217 0.000000 4.202167 2.839345 2.200625 1.106515 5.235645 3.202115 2.582344 2.545005 3.115825 4.378935 1.786549 0.000000 4.684437 3.528401 2.199964 1.105109 5.977415 3.824099 3.793797 2.528372 2.538433 4.797739 1.786141 1.787125 0.000000 2.189122 2.805198 4.243728 5.277859 1.119006 3.112774 2.646839 4.441286 4.739295 2.595363 5.488900 5.226861 6.264797 0.000000 2.120154 3.428302 4.610797 5.951815 1.104682 3.724691 3.792599 4.741698 4.727332 2.390541 6.182391 6.185656 6.802007 1.800301 0.000000 2.117272 2.777724 4.176214 5.240075 1.106320 2.545417 3.190622 4.702302 4.302430 2.985339 5.174224 5.507573 6.206440 1.792094 1.782722 0.000000 18.4781845 1.9787149 1.8796542 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= 72 72 72 72 72 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1378 NPrTT= 6693 LenC2= 1357 LenP2D= 5148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 6.10D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -213.286518386856 -213.338195401600 -0.051677014744 -213.451028842294 -0.112833440694 -213.451707370151 -0.000678527857 -213.453157188729 -0.001449818578 -213.453161880974 -0.000004692245 -213.453163339286 -0.000001458312 -213.453260525705 -0.000097186419 -213.453260570583 -0.000000044878 -213.453260570362 0.000000000221 -213.453260571521 -0.000000001158 -213.453260571531 -0.000000000010 -213.453260571531 0.000000000000 -213.453260572 13 2.126299956975e+02 -8.723264408929e+02 2.578591166907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384210. IVT= 34998 IEndB= 34998 NGot= 939524096 MDV= 936034593 LenX= 936034593 LenY= 936028968 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66922274e-03 2.39287755e-01 -4.46621665e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003092922 -0.002415811 0.011452312 -0.008242439 -0.012164402 0.000995197 -0.001900359 0.002984473 0.002397758 -0.005775372 -0.000587255 -0.001062512 0.010390827 -0.006878207 0.001067332 0.001805492 0.003533729 0.005618590 -0.003978948 0.013024703 -0.009869300 0.002018496 -0.005508299 -0.006051372 0.003588446 -0.004047924 0.004157230 -0.001618767 -0.009536845 -0.004843406 -0.001109123 0.004786931 0.005503662 -0.001309301 0.005273889 -0.005434164 -0.007233161 -0.002104302 0.000013941 0.004294492 0.013132340 -0.009119801 0.007066956 -0.002999498 0.000430111 -0.001090162 0.003506478 0.004744423 0.013132340 0.005911159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -213.458149831189 -213.458156292748 -0.000006461559 -213.458156259458 0.000000033291 -213.458156321904 -0.000000062447 -213.458156322783 -0.000000000879 -213.458156322892 -0.000000000109 -213.458156322892 0.000000000000 -213.458156323 7 2.122696642206e+02 -8.658747335565e+02 2.548786380178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384210. IVT= 34998 IEndB= 34998 NGot= 939524096 MDV= 936034593 LenX= 936034593 LenY= 936028968 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= 2628 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 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 -13.970941 -9.909074 -9.904433 -9.886563 -9.879812 -0.809042 -0.692804 -0.616074 -0.562018 -0.521506 -0.426579 -0.401411 -0.388697 -0.366537 -0.349039 -0.329127 -0.320558 -0.300355 -0.283429 -0.279281 -0.157036 0.069884 0.094035 0.113911 0.124726 0.132961 0.139977 0.163734 0.172295 0.178548 0.183012 0.192853 0.197487 0.218156 0.234383 0.246374 0.257628 0.265309 0.284601 0.307072 0.324755 0.334337 0.346804 0.373787 0.382670 0.425716 0.479777 0.493158 0.576708 0.694985 0.760210 0.810745 0.887386 0.896162 0.969555 0.988427 0.992596 1.020793 1.067811 1.077536 1.087022 1.123245 1.133984 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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 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 1 N 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 H 1S|2S|7 H 1S|2S|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 1.15936 0.83106 0.83460 0.74267 0.89063 0.99421 1.15766 0.07677 0.23707 0.37524 1.17437 0.81430 0.73411 0.60447 0.81588 0.86753 0.93238 0.01632 0.12132 0.23866 1.17430 0.81428 0.72600 0.60435 0.85045 0.88016 0.92296 0.05823 0.14614 0.19243 1.17426 0.81440 0.72475 0.68200 0.88213 0.90102 0.91718 0.16375 0.19719 0.22238 1.17429 0.81444 0.73357 0.67792 0.83429 0.90149 0.93685 0.12287 0.19240 0.23641 0.51549 0.28224 0.51204 0.31920 0.51389 0.30176 0.51220 0.26650 0.50657 0.24540 0.51050 0.28013 0.51070 0.28196 0.51123 0.27095 0.51063 0.30178 0.51314 0.26670 0.51303 0.26248 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C H H H H H H H H H H H -0.299267 -0.319335 -0.369305 -0.679051 -0.624529 0.202270 0.168766 0.184355 0.221295 0.248026 0.209367 0.207342 0.217820 0.187594 0.220161 0.224492 0.00000 -2.55941862e-03 1.55015523e-01 -3.92256962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0065 0.3940 -0.9970 1.0721 -32.4021 -33.8687 -33.4809 0.6268 -1.3692 2.0888 0.8485 -0.6181 -0.2303 0.6268 -1.3692 2.0888 9.1284 -5.7626 2.4623 0.8722 -3.5881 -0.0135 0.2684 -0.6969 -0.8149 2.7521 -753.2367 -107.1789 -63.4938 -2.6962 1.8853 -4.2204 1.7008 1.9490 0.6304 -144.9704 -140.0086 -24.5860 3.5991 -1.8578 -0.8336 0 -213.4581563 5.254E-9 2.338E-5 0.6308225,-0.4595729,-0.1712496,0.4659999,-1.0179527,1.5529541 C01 [X(C4H11N1)] -0.0025594 0.1550155 -0.392257 @ -0.000040550 -0.000042526 0.000043204 0.000004822 0.000027690 -0.000016881 0.000071710 -0.000051880 -0.000007118 -0.000030074 0.000050397 -0.000001312 0.000010786 0.000074718 -0.000000916 -0.000004093 -0.000027542 -0.000002643 0.000001608 -0.000006300 -0.000003956 -0.000008027 0.000017429 0.000003776 -0.000022112 -0.000002048 -0.000002853 -0.000003465 0.000004642 -0.000012600 0.000003503 -0.000004513 0.000003559 -0.000002078 -0.000003536 0.000001557 0.000000859 -0.000002969 -0.000001031 0.000005997 -0.000008202 0.000003967 0.000000311 -0.000001868 -0.000003930 0.000010802 -0.000023492 -0.000002824 62.0495 AuxInfo=1/0/N:4,5,3,2,1/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s3;s1;s2;s2;s3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000012315 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:4,5,3,2,1/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s3;s1;s2;s2;s3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-793.inp" -scrdir="/scratch/" chk=000012315-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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| 0.000072 0.000025 0.009292 0.003874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.164242e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 185.2682790886 72 164 72 21 21 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:4,5,3,2,1/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s3;s1;s2;s2;s3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.477360 0.000000 2.490715 1.541571 0.000000 3.869437 2.566330 1.543528 0.000000 1.473985 2.486028 3.838768 5.051079 0.000000 2.103050 1.109143 2.175904 2.817752 2.718505 0.000000 2.174264 1.122328 2.184304 2.769701 2.793089 1.786193 0.000000 2.724002 2.175816 1.110476 2.180862 4.119422 3.090753 2.555303 0.000000 2.707901 2.162816 1.106302 2.191080 4.091689 2.497377 3.090790 1.777144 0.000000 1.028968 2.083812 2.664988 4.119192 2.090802 2.973800 2.558467 2.458683 2.944714 0.000000 4.197731 2.831220 2.197713 1.106343 5.220112 2.630800 3.115514 3.107951 2.557528 4.677217 0.000000 4.202167 2.839345 2.200626 1.106515 5.235645 3.202115 2.582343 2.545005 3.115825 4.378935 1.786549 0.000000 4.684437 3.528402 2.199965 1.105109 5.977415 3.824099 3.793797 2.528372 2.538434 4.797739 1.786141 1.787124 0.000000 2.189122 2.805197 4.243728 5.277858 1.119005 3.112774 2.646839 4.441286 4.739294 2.595363 5.488900 5.226861 6.264797 0.000000 2.120154 3.428301 4.610796 5.951814 1.104682 3.724690 3.792599 4.741698 4.727331 2.390541 6.182391 6.185655 6.802006 1.800300 0.000000 2.117272 2.777724 4.176214 5.240075 1.106320 2.545417 3.190622 4.702302 4.302431 2.985340 5.174225 5.507574 6.206441 1.792094 1.782722 0.000000 C4H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:4,5,3,2,1/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s3;s1;s2;s2;s3;s3;s1;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 18.4781787 1.9787153 1.8796545 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= 1378 NPrTT= 6693 LenC2= 1357 LenP2D= 5148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 6.10D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -213.304289930478 -213.350688430015 -0.046398499537 -213.456011441186 -0.105323011171 -213.456641233481 -0.000629792295 -213.458222959512 -0.001581726031 -213.458227351153 -0.000004391641 -213.458228951983 -0.000001600830 -213.458126215862 0.000102736120 -213.458126252803 -0.000000036941 -213.458126252711 0.000000000092 -213.458126254019 -0.000000001307 -213.458126254046 -0.000000000028 -213.458126254048 -0.000000000002 -213.458126254049 -0.000000000001 -213.458126254 14 2.122697462287e+02 -8.658748351351e+02 2.548786835637e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384334. IVT= 35122 IEndB= 35122 NGot= 402653184 MDV= 399163557 LenX= 399163557 LenY= 399157932 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= 2628 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4370354. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.10D-15 1.96D-09 XBig12= 4.28D+01 2.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.10D-15 1.96D-09 XBig12= 1.20D+00 2.62D-01. 48 vectors produced by pass 2 Test12= 2.10D-15 1.96D-09 XBig12= 2.75D-03 9.30D-03. 46 vectors produced by pass 3 Test12= 2.10D-15 1.96D-09 XBig12= 2.41D-07 7.33D-05. 12 vectors produced by pass 4 Test12= 2.10D-15 1.96D-09 XBig12= 6.04D-12 3.53D-07. 1 vectors produced by pass 5 Test12= 2.10D-15 1.96D-09 XBig12= 1.80D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 203 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.485 0.044 47.855 -0.022 0.728 44.594 78.206 0.352 75.284 -0.386 1.686 71.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT161.800S 2017-04-22T10:49:24.000+02:00 -13.97094 -9.90907 -9.90443 -9.88656 -9.87981 -0.80904 -0.69280 -0.61607 -0.56202 -0.52151 -0.42658 -0.40141 -0.38869 -0.36654 -0.34904 -0.32913 -0.32056 -0.30035 -0.28343 -0.27928 -0.15704 0.06989 0.09403 0.11391 0.12473 0.13296 0.13998 0.16373 0.17230 0.17855 0.18302 0.19286 0.19749 0.21816 0.23439 0.24637 0.25763 0.26531 0.28460 0.30707 0.32476 0.33433 0.34681 0.37379 0.38267 0.42571 0.47978 0.49316 0.57670 0.69499 0.76022 0.81075 0.88739 0.89616 0.96956 0.98843 0.99260 1.02080 1.06781 1.07754 1.08702 1.12324 1.13399 1.18685 1.20562 1.29913 1.48719 22.50129 22.56841 22.61866 22.65916 31.50444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C H H H H H H H H H H H -0.299285 -0.319261 -0.369238 -0.679091 -0.624518 0.202250 0.168743 0.184327 0.221276 0.248012 0.209372 0.207347 0.217826 0.187595 0.220157 0.224489 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.051274 0.051732 0.036365 -0.044546 0.007722 0.00000 1.36016953e-03 -1.14272981e-01 4.06010384e-01 6.24850329e+01 4.41866616e-02 4.78551967e+01 -2.18817545e-02 7.27795857e-01 4.45939716e+01 -34.4526 -21.3549 -0.0005 0.0005 0.0008 2.9285 95.0812 105.0807 174.7728 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 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 95.0673 105.0655 174.7623 223.0208 234.4638 377.6990 408.7177 651.8179 756.0928 883.7678 891.3774 961.2599 1051.3767 1069.0950 1096.6458 1137.8973 1163.1258 1197.3553 1239.4671 1278.3981 1304.2823 1367.1343 1388.1592 1433.9136 1443.5644 1464.1696 1471.5325 1478.3655 1482.6758 1489.5728 1498.6602 2833.1470 2864.4065 2965.2140 2974.3823 2990.5105 3009.4256 3036.0933 3071.2412 3071.9911 3075.5979 3443.1594 2.3419 1.6759 2.4780 1.1118 1.1947 2.4968 3.5808 1.3055 1.0792 1.2080 1.5441 2.3838 1.8057 1.8694 1.4064 1.9470 3.2470 1.9181 1.3174 1.0945 1.3603 1.4818 1.2111 1.1467 1.2162 1.0655 1.0616 1.0443 1.0607 1.0608 1.0719 1.0714 1.0571 1.0662 1.0363 1.0828 1.0742 1.0976 1.1008 1.0993 1.0991 1.0743 0.0125 0.0109 0.0446 0.0326 0.0387 0.2099 0.3524 0.3268 0.3635 0.5559 0.7228 1.2978 1.1760 1.2589 0.9966 1.4853 2.5881 1.6202 1.1925 1.0539 1.3634 1.6318 1.3750 1.3891 1.4933 1.3458 1.3544 1.3448 1.3738 1.3868 1.4184 5.0667 5.1100 5.5233 5.4014 5.7052 5.7320 5.9611 6.1175 6.1124 6.1255 7.5042 1.3595 2.3132 1.6559 0.1767 2.2084 9.0585 0.6274 130.0845 8.0655 3.3222 2.5601 4.6775 9.1247 14.0421 0.3841 3.5776 31.4304 2.2273 2.8667 1.9623 0.0645 2.5220 13.2138 1.6174 18.4128 10.2953 5.0996 13.5746 3.6722 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