Gaussian 09 GINC-KIMIK2073 CBGUSER 000014507 EM64L-G09RevD.01 20-Apr-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 124.1206 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:16S3O1NNCCCCHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21228.inp" -scrdir="/scratch/" chk=000014507.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 000014507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 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 R16 R17 1 1 1 3 3 4 4 5 5 5 6 6 7 7 7 8 8 2 3 4 5 6 7 8 6 9 10 11 12 8 13 14 15 16 1.4963 1.6649 1.6567 1.4572 1.4573 1.4613 1.4615 1.5008 1.0816 1.082 1.0818 1.0818 1.5008 1.0816 1.082 1.082 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 1 3 3 6 6 9 3 3 5 5 11 4 4 8 8 13 4 4 7 7 15 1 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 3 4 4 5 6 7 8 9 10 9 10 10 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 114.3719 114.8517 99.8202 119.9452 119.9458 120.221 120.2153 115.6915 118.2546 117.9889 118.2073 115.7931 118.9909 115.6142 118.166 117.9276 115.4824 115.584 118.1344 118.0284 118.1573 115.8956 118.0631 115.5877 118.2042 118.0337 115.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 1 1 1 1 1 1 1 9 9 10 10 13 13 14 14 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 6 6 6 6 8 8 8 8 5 6 5 6 7 8 7 8 9 10 11 12 13 14 15 16 11 12 11 12 15 16 15 16 56.8639 -16.0534 -179.9976 107.0852 -57.1996 -130.1169 -179.9993 107.0835 141.1792 -2.5973 2.9864 -141.2193 140.9036 -2.7162 2.6378 -140.8922 -146.6709 0.0677 0.9172 147.6558 -147.9018 0.0008 -0.1115 147.7912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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= 2346 NPrTT= 11516 LenC2= 2269 LenP2D= 7954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.74D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00830 0.02457 0.02589 0.03112 0.03570 0.03835 0.03977 0.04299 0.04459 0.04808 0.05344 0.07579 0.09118 0.12124 0.12277 0.12392 0.12652 0.14865 0.15216 0.15994 0.16546 0.17396 0.19915 0.22288 0.26638 0.27348 0.29504 0.31443 0.33588 0.34123 0.35073 0.35521 0.35754 0.35768 0.35792 0.35823 0.35899 0.36031 0.36279 0.40002 0.44829 RFO step: Lambda=-3.09570736D-07. 1 2 3 0.00167786 0.00000163 0.00000000 0.00000121 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.12886 3.66633 3.68405 2.90608 2.88792 2.88768 2.90803 2.85459 2.06675 2.07304 2.07766 2.06612 2.85398 2.06620 2.07902 2.07300 2.06699 1.86856 1.86212 1.59549 1.93121 1.93649 1.92694 1.92720 1.97232 2.06561 2.11488 2.03448 2.02157 2.04090 1.97881 2.01990 2.11595 2.03616 1.98026 2.03490 2.11644 2.01962 2.03791 2.06810 1.97083 2.03841 2.11503 2.01837 0.83776 -0.27243 2.72176 1.61158 0.19967 -0.90673 -1.69031 -2.79671 2.50354 0.05872 -0.06525 -2.51177 2.51144 0.06773 -0.07166 -2.51219 -2.64927 -0.01330 -0.01957 2.61640 -2.61315 0.01753 0.02745 2.65813 0.00001 0.00008 -0.00028 0.00012 0.00011 0.00003 0.00006 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00002 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00099 -0.00192 0.00031 0.00022 -0.00052 -0.00049 0.00009 0.00001 -0.00001 0.00012 -0.00003 0.00005 0.00006 -0.00012 0.00002 0.00003 -0.00019 0.00040 0.00013 -0.00014 -0.00017 0.00091 0.00063 -0.00044 0.00008 -0.00030 0.00007 0.00035 -0.00069 0.00036 -0.00031 0.00024 0.00018 -0.00001 0.00066 -0.00030 0.00046 -0.00041 0.00019 0.00019 0.00024 -0.00002 -0.00031 -0.00034 -0.00019 0.00010 0.00025 0.00160 0.00101 0.00171 0.00112 0.00031 0.00020 -0.00004 0.00005 0.00004 -0.00009 0.00064 0.00067 -0.00107 -0.00078 -0.00073 -0.00045 0.00015 -0.00011 -0.00047 -0.00074 0.00009 0.00050 -0.00069 0.00012 0.00019 0.00015 0.00013 -0.00004 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00020 0.00014 -0.00029 -0.00027 0.00012 0.00009 -0.00012 -0.00015 0.00013 0.00018 -0.00009 0.00033 -0.00033 -0.00004 0.00009 -0.00003 -0.00012 -0.00019 0.00014 -0.00017 0.00017 0.00001 0.00000 -0.00019 -0.00003 0.00014 -0.00032 -0.00011 -0.00007 0.00015 0.00059 0.00059 0.00057 0.00058 -0.00003 0.00049 -0.00004 0.00002 -0.00024 -0.00013 0.00031 0.00005 0.00023 0.00026 0.00066 0.00069 -0.00009 -0.00023 0.00025 0.00012 -0.00001 0.00149 -0.00261 0.00044 0.00040 -0.00038 -0.00035 0.00004 0.00001 0.00000 0.00009 -0.00001 0.00005 0.00003 -0.00013 0.00003 0.00003 -0.00025 0.00060 0.00027 -0.00043 -0.00044 0.00103 0.00072 -0.00056 -0.00007 -0.00018 0.00024 0.00026 -0.00036 0.00003 -0.00036 0.00034 0.00015 -0.00013 0.00047 -0.00016 0.00030 -0.00024 0.00020 0.00019 0.00005 -0.00005 -0.00016 -0.00066 -0.00029 0.00003 0.00040 0.00218 0.00160 0.00228 0.00170 0.00028 0.00068 -0.00009 0.00007 -0.00020 -0.00023 0.00095 0.00073 -0.00084 -0.00053 -0.00008 0.00024 0.00006 -0.00034 -0.00022 -0.00061 3.12885 3.66782 3.68144 2.90652 2.88832 2.88730 2.90768 2.85463 2.06676 2.07304 2.07775 2.06611 2.85403 2.06623 2.07889 2.07303 2.06702 1.86832 1.86272 1.59576 1.93077 1.93605 1.92797 1.92792 1.97176 2.06554 2.11470 2.03473 2.02182 2.04054 1.97885 2.01954 2.11629 2.03632 1.98014 2.03537 2.11628 2.01991 2.03767 2.06830 1.97102 2.03846 2.11498 2.01821 0.83710 -0.27272 2.72180 1.61198 0.20185 -0.90513 -1.68803 -2.79502 2.50381 0.05940 -0.06534 -2.51170 2.51124 0.06750 -0.07072 -2.51147 -2.65012 -0.01383 -0.01965 2.61664 -2.61309 0.01720 0.02723 2.65752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000044 0.005361 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.230196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 5 6 6 7 7 7 8 8 2 3 4 5 6 7 8 6 9 10 11 12 8 13 14 15 16 1.6557 1.9401 1.9495 1.5378 1.5282 1.5281 1.5389 1.5106 1.0937 1.097 1.0994 1.0933 1.5103 1.0934 1.1002 1.097 1.0938 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 1 1 1 1 3 3 6 6 9 3 3 5 5 11 4 4 8 8 13 4 4 7 7 15 1 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 3 4 4 5 6 7 8 9 10 9 10 10 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 107.0607 106.6916 91.415 110.6501 110.9528 110.4056 110.4205 113.0059 118.3507 121.1736 116.5672 115.8273 116.9351 113.3775 115.7316 121.2349 116.6635 113.4608 116.5913 121.263 115.7156 116.7634 118.4936 112.9204 116.7921 121.1821 115.6441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 1 1 1 1 1 1 9 9 10 10 13 13 14 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 6 6 6 6 8 8 8 5 6 5 6 7 8 7 8 9 10 11 12 13 14 15 16 11 12 11 12 15 16 15 47.9999 -15.6088 155.9455 92.3368 11.4402 -51.9521 -96.8477 -160.2399 143.4421 3.3643 -3.7387 -143.9138 143.8947 3.8806 -4.106 -143.9381 -151.7923 -0.7621 -1.1213 149.9089 -149.7225 1.0045 1.5727 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:16S3O1NNCCCCHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.496301 0.000000 1.664870 2.658325 0.000000 1.656693 2.658417 2.541117 0.000000 2.705083 3.260238 1.457249 3.941647 0.000000 2.705163 3.033675 1.457334 3.553272 1.500751 0.000000 2.705053 3.272227 3.948499 1.461343 5.286688 4.912215 0.000000 2.705070 3.843786 3.558786 1.461455 4.912112 4.790911 1.500838 0.000000 3.581096 4.311803 2.158708 4.651489 1.081593 2.223880 6.043200 5.446597 0.000000 2.843481 3.037408 2.187970 4.357007 1.082023 2.226678 5.547323 5.323225 1.832778 0.000000 2.856822 2.625994 2.195956 3.767826 2.226012 1.081771 4.949725 5.147897 3.112710 2.522857 0.000000 3.580900 4.025365 2.158082 4.093017 2.223378 1.081828 5.487636 5.261763 2.515025 3.115691 1.829639 0.000000 3.577550 3.983737 4.653070 2.161127 6.038688 5.441083 1.081595 2.224403 6.793114 6.375120 5.409923 5.885831 0.000000 2.846302 3.086705 4.367310 2.190329 5.550138 5.326353 1.082032 2.226203 6.381771 5.602999 5.240133 6.053448 1.833815 0.000000 2.844973 4.044130 3.760749 2.189626 4.936157 5.135607 2.226719 1.082019 5.402423 5.223171 5.550224 5.704756 3.117051 2.522823 0.000000 3.577445 4.763512 4.091810 2.161164 5.482406 5.256446 2.224356 1.081462 5.886206 6.046035 5.711628 5.528996 2.517366 3.116295 1.833762 0.000000 4.0213890 1.1972683 1.0545133 -9.94717 -9.94358 -9.93592 -7.82769 -5.84874 -5.84700 -5.83599 -1.00861 -0.93146 -0.92062 -0.74535 -0.63585 -0.58187 -0.57854 -0.53244 -0.50590 -0.46421 -0.45072 -0.42934 -0.39080 -0.35616 -0.35335 -0.34887 -0.33476 -0.32752 -0.31039 -0.26364 -0.23614 -0.21463 -0.17506 -0.00267 0.01428 0.03596 0.05611 0.06254 0.09082 0.09770 0.10271 0.11350 0.12431 0.13564 0.19241 0.19737 0.20744 0.21574 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-0.86567 -0.12318 -0.66275 -0.28079 -0.78722 0.03471 -0.12139 0.05890 -0.04272 -0.01389 -0.00974 0.01808 0.02474 0.02813 -0.00955 0.00781 -0.00083 0.00487 -0.00424 0.00186 0.00463 0.00007 0.00069 0.00022 0.00011 0.00275 0.00008 0.00029 0.00036 0.00100 -0.00200 -0.00004 -0.00231 -0.00894 -0.00455 -0.01121 0.00285 0.02734 -0.05010 -0.01743 0.03422 -0.01123 0.03385 0.04520 0.00500 -0.01423 -0.08644 0.03997 0.01012 0.01760 -0.00485 -0.07128 -0.07285 0.11819 -0.04779 -0.05067 -0.09543 0.15027 -0.10150 -0.01569 0.12686 -0.24370 -0.04410 0.31850 -0.73704 -0.99242 -0.02594 -0.70808 0.01081 -1.34793 0.02524 0.19590 0.03568 0.12123 -0.67036 -1.18788 -0.02401 0.67306 0.63488 -0.77025 0.36996 0.52018 -1.40089 1.03695 -0.87598 -0.41285 -0.42536 0.02119 0.85375 0.24458 0.24666 -0.48787 -0.04711 -0.46727 -0.68473 -0.48219 -0.45167 -1.21923 -0.43009 0.79242 -0.96972 -0.54946 -0.66894 0.53322 1.87846 0.29498 0.94687 1.02228 2.04855 -1.16678 0.37341 -0.14999 0.73841 0.16709 0.16699 -0.13661 -0.06934 -0.10036 0.02397 -0.09837 0.01147 -0.00361 -0.01309 -0.06218 -0.01464 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74111 1.22725 0.97832 1.00561 1.15775 0.65368 1.79409 1.79386 1.80751 0.21051 0.20941 0.20815 0.66156 0.66839 0.83961 0.31744 0.13940 0.64232 1.13262 0.85906 0.96104 1.03259 1.17278 0.92627 1.26927 0.47820 0.29100 0.50872 1.15968 0.83029 0.86770 0.85019 0.89827 1.12249 0.96550 0.07043 0.39295 0.21015 1.15955 0.83048 0.85551 0.84162 0.88299 0.99026 1.13967 0.05945 0.22578 0.39264 1.17423 0.81435 0.75438 0.57101 0.78805 0.98619 0.90000 0.08554 0.22871 0.10452 1.17421 0.81434 0.75353 0.57406 0.81979 0.99091 0.86772 0.12023 0.25351 0.07356 1.17424 0.81436 0.75466 0.57223 0.79051 0.91238 0.96654 0.09393 0.13088 0.19832 1.17426 0.81432 0.75748 0.57012 0.81205 0.90534 0.94770 0.10818 0.10783 0.19758 0.51885 0.22438 0.51594 0.22313 0.51177 0.20106 0.51845 0.22513 0.51851 0.22409 0.51608 0.22555 0.51631 0.23319 0.51838 0.22431 0.5416 -2.0722 -0.8158 2.2919 -41.5535 -62.1312 -53.7841 0.8944 -0.6676 0.9185 10.9361 -9.6416 -1.2945 0.8944 -0.6676 0.9185 2.0041 -23.6241 9.6270 4.8607 -6.7663 3.8358 -2.8991 -2.2046 3.0879 0.8154 -1067.3140 -310.7446 -155.7222 14.4239 26.4757 -0.9421 2.4945 -3.4093 3.3651 -205.1398 -188.8786 -70.4128 -0.0153 -1.6443 0.2376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:16S3O1NNCCCCHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.655724 0.000000 1.940139 2.896630 0.000000 1.949513 2.897627 2.784160 0.000000 2.869403 3.215340 1.537833 4.170744 0.000000 2.867077 3.004328 1.528219 3.533691 1.510583 0.000000 2.865841 2.977055 3.588516 1.528095 4.737195 3.717510 0.000000 2.874400 3.247951 4.186816 1.538864 5.423069 4.736072 1.510260 0.000000 3.776940 4.291768 2.208101 4.987540 1.093676 2.277792 5.661129 6.341641 0.000000 2.872727 2.835585 2.273888 4.514405 1.097006 2.228804 5.017229 5.561643 1.856053 0.000000 2.845673 2.399847 2.250875 3.489196 2.220980 1.099449 3.298740 4.390406 3.164354 2.478642 0.000000 3.779206 4.015888 2.203818 4.043915 2.278183 1.093344 4.123936 5.298280 2.643686 3.165350 1.866293 0.000000 3.780477 3.973715 4.101878 2.204751 5.291111 4.088897 1.093386 2.278227 6.119479 5.731094 3.770051 4.214896 0.000000 2.830382 2.343543 3.566382 2.247334 4.402445 3.359763 1.100171 2.221073 5.412348 4.524466 2.657536 3.892129 1.867947 0.000000 2.876515 2.904414 4.536362 2.276431 5.578210 5.063395 2.231102 1.096984 6.560685 5.499336 4.585565 5.789059 3.166880 2.482276 0.000000 3.784835 4.328471 4.987726 2.208070 6.332590 5.632616 2.277696 1.093805 7.184768 6.546164 5.373766 6.087479 2.644070 3.165970 1.854280 0.000000 3.3530251 1.1871902 1.0993035 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= 101 101 101 101 101 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 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 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 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 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= 2346 NPrTT= 11516 LenC2= 2264 LenP2D= 7902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.44D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -738.933481295905 -738.552527964274 0.380953331631 -739.006165760861 -0.453637796587 -739.185857236801 -0.179691475940 -739.215158516169 -0.029301279367 -739.217791789000 -0.002633272831 -739.219143005287 -0.001351216287 -739.219187645983 -0.000044640697 -739.219189949702 -0.000002303718 -739.219190507090 -0.000000557388 -739.219303289699 -0.000112782608 -739.219303402959 -0.000000113261 -739.219303364192 0.000000038767 -739.219303433742 -0.000000069550 -739.219303440174 -0.000000006431 -739.219303440511 -0.000000000338 -739.219303440554 -0.000000000042 -739.219303440558 -0.000000000004 -739.219303441 18 7.381044174316e+02 -2.702847704788e+03 7.453872205278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15892973. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13099437e-01 -8.15266534e-01 -3.20969905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.018803464 -0.055037640 -0.160659985 -0.021804254 0.130910465 0.054395813 -0.018214751 -0.056951230 0.030126564 0.035450155 -0.030096345 0.077954395 -0.017740210 0.003869514 -0.011105454 -0.020529997 -0.001283369 0.023199455 0.013837618 0.008497490 0.003954129 0.008659665 -0.011056276 -0.008057826 -0.001659318 -0.007342153 -0.006054997 -0.003445136 0.008940192 -0.005211850 0.002050442 0.010382669 0.002112843 -0.000930389 -0.004615856 0.007412379 0.003202005 0.004424402 0.008007005 0.002961146 0.008989739 -0.006255957 0.000331610 -0.000333279 -0.011626647 -0.000972051 -0.009298323 0.001810133 0.160659985 0.036883514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.302260246997 -739.302272347463 -0.000012100466 -739.302266085747 0.000006261716 -739.302273131179 -0.000007045432 -739.302273595657 -0.000000464478 -739.302273611487 -0.000000015830 -739.302273613356 -0.000000001870 -739.302273613412 -0.000000000055 -739.302273613423 -0.000000000011 -739.302273613 9 7.366928829039e+02 -2.661134201016e+03 7.258063183483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15893370. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -88.212421 -18.765989 -14.042334 -14.042227 -9.942216 -9.942029 -9.939305 -9.938814 -7.807164 -5.828157 -5.825583 -5.820587 -0.929281 -0.882530 -0.872585 -0.678628 -0.584553 -0.571463 -0.566063 -0.544199 -0.476411 -0.457059 -0.430567 -0.422789 -0.364378 -0.351002 -0.346062 -0.334460 -0.328440 -0.302623 -0.300830 -0.260179 -0.247869 -0.221584 -0.215901 -0.081075 -0.063663 -0.026512 0.040395 0.057844 0.062220 0.073397 0.079057 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1.84326 -0.31703 -0.30821 0.34544 0.57619 -0.11233 0.26342 0.00713 0.02845 0.05538 0.75232 0.86029 -0.07089 -0.21615 0.13310 -0.61829 0.00768 -1.11481 0.16841 1.47146 -0.43442 -0.28900 1.33210 -1.51980 -0.88266 -1.41186 -1.22195 -1.79469 0.22492 0.00800 0.22549 0.03467 -0.06775 -0.27895 0.01621 -0.08356 -0.05143 0.07034 0.06969 0.02465 -0.00140 -0.00821 0.00182 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74133 1.22689 0.98313 1.00217 1.17618 0.78598 1.79377 1.79286 1.79927 0.21139 0.21033 0.21067 0.63712 0.63889 0.70710 0.46241 0.24595 0.63012 1.13285 0.85898 0.97574 1.02728 1.16479 0.86012 1.22929 0.51254 0.30801 0.52862 1.16044 0.82964 0.91958 0.96092 0.83531 0.99524 0.88692 0.15863 0.33968 0.20605 1.16045 0.82963 0.92055 0.96239 0.83606 0.98953 0.88743 0.14523 0.34482 0.21396 1.17432 0.81435 0.75236 0.60563 0.84431 0.88384 0.90837 0.12696 0.14753 0.15927 1.17432 0.81434 0.75414 0.60094 0.88395 0.87577 0.87911 0.17455 0.14270 0.12297 1.17431 0.81433 0.75392 0.60295 0.85281 0.89809 0.88872 0.15296 0.15669 0.13383 1.17432 0.81435 0.75226 0.60496 0.80876 0.91504 0.91275 0.10558 0.16338 0.16295 0.51227 0.22878 0.50799 0.23192 0.50247 0.21817 0.51168 0.22770 0.51161 0.22821 0.50127 0.21458 0.50854 0.23457 0.51225 0.22905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N C C C C H H H H H H H H 0.744443 -0.598222 -0.292400 -0.290042 -0.416947 -0.422786 -0.428622 -0.414364 0.258951 0.260082 0.279364 0.260616 0.260181 0.284156 0.256888 0.258702 0.00000 2.97520467e-02 1.30069815e-01 3.87692422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0756 0.3306 0.9854 1.0421 -44.4620 -64.3782 -52.5869 -1.9101 0.1530 3.0340 9.3470 -10.5692 1.2222 -1.9101 0.1530 3.0340 -1.3887 56.3501 59.6538 2.1494 8.8073 13.5794 -0.1506 11.1026 21.9175 1.2844 -950.6390 -265.7299 -314.0015 26.0931 -0.3938 35.5338 1.3155 1.9450 -7.0645 -216.3665 -213.4130 -98.7966 -11.3297 2.9453 11.1885 0 -739.3022736 9.786E-9 8.288E-5 6.9492816,-7.8579307,0.9086491,-1.4200866,0.11378,2.2557394 C01 [X(C4H8N2O1S1)] 0.029752 0.1300698 0.3876924 @ 0.000277024 -0.000093190 0.000161324 -0.000018452 0.000018984 -0.000029735 0.000055174 -0.000200536 -0.000016361 -0.000258219 0.000065233 -0.000187534 -0.000103853 0.000132250 -0.000034415 -0.000051097 0.000094013 0.000108311 0.000013807 0.000055194 0.000058580 0.000036443 0.000033797 -0.000023426 0.000010229 -0.000028818 -0.000002561 0.000004159 -0.000004995 -0.000027768 0.000015700 -0.000002026 -0.000005824 -0.000000027 -0.000033871 -0.000006451 -0.000003075 -0.000018903 -0.000006121 -0.000000458 -0.000024784 0.000000846 0.000015707 0.000008565 0.000003972 0.000006938 -0.000000913 0.000007165 124.1206 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:16S3O1NNCCCCHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000014507 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.1206 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:16S3O1NNCCCCHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22244.inp" -scrdir="/scratch/" chk=000014507-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 000014507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 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| 0.000304 0.000097 0.116747 0.043178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 459.3327223836 104 236 104 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:16S3O1NNCCCCHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.655724 0.000000 1.940139 2.896630 0.000000 1.949514 2.897627 2.784161 0.000000 2.869403 3.215340 1.537833 4.170744 0.000000 2.867076 3.004328 1.528219 3.533692 1.510582 0.000000 2.865841 2.977055 3.588515 1.528095 4.737194 3.717510 0.000000 2.874401 3.247952 4.186816 1.538864 5.423069 4.736072 1.510261 0.000000 3.776940 4.291768 2.208101 4.987541 1.093676 2.277791 5.661129 6.341641 0.000000 2.872726 2.835585 2.273888 4.514406 1.097006 2.228804 5.017228 5.561643 1.856053 0.000000 2.845673 2.399848 2.250876 3.489197 2.220980 1.099450 3.298739 4.390406 3.164354 2.478642 0.000000 3.779206 4.015888 2.203818 4.043915 2.278183 1.093344 4.123935 5.298280 2.643686 3.165350 1.866293 0.000000 3.780478 3.973715 4.101878 2.204752 5.291111 4.088897 1.093387 2.278227 6.119480 5.731094 3.770051 4.214897 0.000000 2.830382 2.343544 3.566383 2.247334 4.402445 3.359764 1.100170 2.221074 5.412348 4.524466 2.657536 3.892129 1.867947 0.000000 2.876515 2.904414 4.536362 2.276430 5.578209 5.063394 2.231103 1.096984 6.560685 5.499336 4.585565 5.789059 3.166880 2.482277 0.000000 3.784835 4.328472 4.987726 2.208070 6.332589 5.632615 2.277696 1.093805 7.184769 6.546164 5.373766 6.087479 2.644070 3.165970 1.854281 0.000000 C4H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6)/CRV:7.1,8.3/rA:16S3O1NNCCCCHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 3.3530248 1.1871902 1.0993035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2264 LenP2D= 7902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.44D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -738.970049317225 -738.909246986851 0.060802330374 -738.133352406311 0.775894580540 -738.728814955872 -0.595462549561 -739.232017902356 -0.503202946484 -739.292766614218 -0.060748711862 -739.299439684506 -0.006673070288 -739.301954801122 -0.002515116616 -739.302287196830 -0.000332395708 -739.302329552371 -0.000042355541 -739.302332466648 -0.000002914277 -739.302313896756 0.000018569892 -739.302304902662 0.000008994094 -739.302313801100 -0.000008898438 -739.302314298656 -0.000000497556 -739.302314325699 -0.000000027042 -739.302314328774 -0.000000003076 -739.302314328819 -0.000000000044 -739.302314328855 -0.000000000036 -739.302314328860 -0.000000000005 -739.302314329 20 7.366928084137e+02 -2.661134164288e+03 7.258063191616e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15893542. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15884754. 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= 5460 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= 4.74D-15 1.96D-09 XBig12= 1.97D+02 7.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 1.23D+02 2.99D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 7.22D-01 1.40D-01. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 6.60D-04 5.06D-03. 29 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 2.10D-07 5.63D-05. 6 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 1.23D-11 6.11D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 1.96D-09 XBig12= 1.33D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 229 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.571 -0.256 73.790 0.094 -1.351 63.233 192.135 -1.277 167.111 0.140 -39.741 170.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT282.100S 2017-04-20T05:40:58.000+02:00 -88.21242 -18.76599 -14.04234 -14.04223 -9.94222 -9.94203 -9.93930 -9.93882 -7.80716 -5.82815 -5.82558 -5.82058 -0.92928 -0.88253 -0.87259 -0.67863 -0.58455 -0.57146 -0.56606 -0.54420 -0.47641 -0.45706 -0.43057 -0.42279 -0.36438 -0.35100 -0.34606 -0.33446 -0.32844 -0.30262 -0.30083 -0.26018 -0.24787 -0.22158 -0.21590 -0.08108 -0.06367 -0.02651 0.04039 0.05784 0.06221 0.07341 0.07906 0.10770 0.11357 0.12227 0.16179 0.18131 0.19751 0.21188 0.21320 0.24853 0.25157 0.27957 0.28162 0.29474 0.29575 0.31709 0.32000 0.33723 0.34774 0.38312 0.39385 0.42364 0.42739 0.44824 0.50232 0.51102 0.54133 0.58930 0.62409 0.63142 0.65570 0.70089 0.71109 0.77960 0.80167 0.87961 0.88680 0.90729 0.94222 1.01978 1.04318 1.07160 1.11897 1.12169 1.18271 1.20148 1.24677 1.25251 1.28706 1.53605 5.05593 5.07985 5.12845 7.30318 22.42115 22.43759 22.57572 22.58647 31.41787 31.44317 41.41143 191.52826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N N C C C C H H H H H H H H 0.744358 -0.598192 -0.292360 -0.290018 -0.417010 -0.422681 -0.428741 -0.414338 0.258952 0.260093 0.279320 0.260614 0.260201 0.284202 0.256893 0.258707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N N C C C C 0.744358 -0.598192 -0.292360 -0.290018 0.102035 0.117254 0.115661 0.101262 0.00000 -1.65433628e-02 3.44567843e-01 2.21604329e-01 1.12570749e+02 -2.56328319e-01 7.37901416e+01 9.43954972e-02 -1.35110357e+00 6.32334122e+01 -8.1724 -0.0020 -0.0012 -0.0010 9.5014 24.1520 41.3172 67.8839 124.2383 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 40.5993 67.7534 124.2261 202.6678 214.6565 274.4700 279.3627 370.9607 406.5402 444.2209 474.5034 746.8005 752.2816 759.4024 765.8246 835.0585 842.3344 851.2605 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