Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7589,-.2224,.5881;-.4193,1.7014,1.4706;-1.2533,1.3171,1.8229;-2.7073,.2995,1.935;-3.4247,.6883,1.4272;-.6881,2.1615,.6454;-2.4118,-.4549,1.4113;.7739,-.2909,.6768;.3137,.5989,1.0528;-1.1833,2.4862,-1.0227;-.8739,1.6776,-1.451;-.7346,3.2049,-1.4702;3.336,-.4667,.0158;3.2955,-1.4192,-.1248;3.3471,-.0928,-.8716;.1438,-.9042,-.5706;-1.1819,-1.1587,-.2686;.2376,.0324,-1.6143;.8581,-2.0368,-.8783; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 562.2093089465 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.020e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7589,-.2224,.5881;-.4193,1.7014,1.4706;-1.2533,1.3171,1.8229;-2.7073,.2995,1.935;-3.4247,.6883,1.4272;-.6881,2.1615,.6454;-2.4118,-.4549,1.4113;.7739,-.2909,.6768;.3137,.5989,1.0528;-1.1833,2.4862,-1.0227;-.8739,1.6776,-1.451;-.7346,3.2049,-1.4702;3.336,-.4667,.0158;3.2955,-1.4192,-.1248;3.3471,-.0928,-.8716;.1438,-.9042,-.5706;-1.1819,-1.1587,-.2686;.2376,.0324,-1.6143;.8581,-2.0368,-.8783; -705.39845304 562.20930895 -1267.60776198 -2098.53319757 830.92543558 -1406.57418989 701.17573686 2.00602234 41.000018512657 41.000018512657 82.000037025315 -44.214859711645 -3.736041157960 -47.950900869605 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7131 -681.6229 -681.4290 -531.5480 -531.4008 -530.9581 -530.8898 -530.7170 -192.2694 -35.6321 -34.3776 -34.2927 -31.8137 -31.3993 -31.0415 -30.9126 -30.4124 -17.8373 -17.6187 -17.1962 -16.9232 -16.7256 -16.4537 -15.8952 -15.2813 -14.9918 -13.8049 -13.4543 -13.0333 -12.8738 -12.6867 -12.6470 -12.4272 -12.0582 -11.8356 -11.4891 -11.4127 -11.0658 -10.7603 -10.6295 -10.4073 2.5151 2.8314 3.4782 4.8719 5.2143 5.7806 5.9339 6.8035 7.5031 8.2603 8.4416 8.7183 9.7101 10.3933 11.2269 12.9376 14.1672 15.0042 21.1801 22.0356 22.4103 23.0438 23.6781 24.1800 24.9575 25.1876 25.6296 25.9033 26.1472 26.3201 26.8338 27.4341 28.8518 29.3201 29.7302 30.0141 30.3297 30.5653 30.9334 31.0865 31.5038 31.9009 32.8685 33.3255 33.7784 33.8272 34.2008 34.3579 34.5863 35.4654 35.5280 35.8552 36.6142 37.0427 37.4754 37.8305 39.5528 40.3371 40.7354 41.5845 45.0837 45.7681 45.9453 46.8477 47.2053 47.3511 47.4866 47.5848 47.7713 47.8708 47.9641 48.0219 48.3386 48.6830 48.8680 49.0838 49.1615 49.2820 49.6965 51.7625 52.0144 52.6163 53.3020 53.3390 55.7744 56.7336 59.2797 63.9510 64.8483 65.9575 67.0570 67.3489 68.5606 69.2804 70.0675 71.8533 72.3564 72.8567 73.7035 74.3675 79.3140 82.1660 88.5780 88.8050 89.4952 270.2594 687.2851 688.4526 689.8287 694.2705 697.8971 890.4749 891.7681 899.8257 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501070 -0.893720 0.465662 -0.831358 0.432090 0.457956 0.453230 -0.807541 0.512472 -0.849690 0.462463 0.430397 -0.811563 0.452295 0.445405 0.732694 -0.380260 -0.403988 -0.367616 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4989 8.8937 0.5343 8.8314 0.5679 0.5420 0.5468 8.8075 0.4875 8.8497 0.5375 0.5696 8.8116 0.5477 0.5546 4.2673 9.3803 9.4040 9.3676 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5011 -0.8937 0.4657 -0.8314 0.4321 0.4580 0.4532 -0.8075 0.5125 -0.8497 0.4625 0.4304 -0.8116 0.4523 0.4454 0.7327 -0.3803 -0.4040 -0.3676 0.7669 1.6902 0.8055 1.7058 0.7944 0.8144 0.7947 1.8264 0.7544 1.6848 0.7937 0.7964 1.7436 0.7827 0.7837 3.6180 1.0322 1.0063 1.0422 0.7669 1.6902 0.8055 1.7058 0.7944 0.8144 0.7947 1.8264 0.7544 1.6848 0.7937 0.7964 1.7436 0.7827 0.7837 3.6180 1.0322 1.0063 1.0422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6110 0.1530 0.6656 0.6684 0.2895 0.1406 0.7948 0.7473 0.1435 0.4592 0.7000 0.7173 0.7967 0.7700 0.7817 0.9481 0.8927 0.9950 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006850991 -705.338688660098 -0.51306 0.95987 0.44681 10.76792 -9.65872 1.10920 6.11662 -6.78946 -0.67284 1.37210 3.48761 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7591,-.2218,.587;-.4194,1.7011,1.4689;-1.2534,1.3172,1.8209;-2.7071,.2983,1.9348;-3.4254,.6853,1.4291;-.6881,2.1614,.6438;-2.4104,-.4536,1.4096;.7744,-.2907,.6771;.3143,.5986,1.0534;-1.1842,2.4875,-1.0234;-.875,1.6776,-1.4501;-.733,3.2052,-1.471;3.3353,-.4683,.0164;3.2967,-1.42,-.1251;3.3497,-.0941,-.8693;.1435,-.9032,-.5697;-1.1816,-1.1582,-.2664;.2334,.0339,-1.6132;.8577,-2.0349,-.8792; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 562.3405014953 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.019e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7591,-.2218,.587;-.4194,1.7011,1.4689;-1.2534,1.3172,1.8209;-2.7071,.2983,1.9348;-3.4254,.6853,1.4291;-.6881,2.1614,.6438;-2.4104,-.4536,1.4096;.7744,-.2907,.6771;.3143,.5986,1.0534;-1.1842,2.4875,-1.0234;-.875,1.6776,-1.4501;-.733,3.2052,-1.471;3.3353,-.4683,.0164;3.2967,-1.42,-.1251;3.3497,-.0941,-.8693;.1435,-.9032,-.5697;-1.1816,-1.1582,-.2664;.2334,.0339,-1.6132;.8577,-2.0349,-.8792; -705.39852053 562.34050150 -1267.73902203 -2098.78991151 831.05088948 -1406.58576904 701.18724851 2.00600592 41.000018072693 41.000018072693 82.000036145387 -44.216334406597 -3.736208417864 -47.952542824461 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7132 -681.6202 -681.4302 -531.5501 -531.4017 -530.9553 -530.8832 -530.7164 -192.2664 -35.6349 -34.3763 -34.2958 -31.8247 -31.4122 -31.0400 -30.9177 -30.4150 -17.8460 -17.6218 -17.2142 -16.9196 -16.7323 -16.4537 -15.8980 -15.2820 -14.9942 -13.8075 -13.4607 -13.0343 -12.8738 -12.6867 -12.6473 -12.4285 -12.0565 -11.8358 -11.4908 -11.4151 -11.0719 -10.7573 -10.6287 -10.4078 2.5210 2.8376 3.4850 4.8791 5.2231 5.7920 5.9402 6.8114 7.5061 8.2652 8.4434 8.7194 9.7226 10.3961 11.2373 12.9332 14.1723 15.0110 21.1755 22.0350 22.4087 23.0479 23.6781 24.1868 24.9586 25.1923 25.6345 25.9097 26.1505 26.3330 26.8376 27.4369 28.8511 29.3233 29.7358 30.0128 30.3313 30.5681 30.9358 31.0909 31.5144 31.9099 32.8614 33.3250 33.7829 33.8314 34.2050 34.3552 34.5859 35.4691 35.5324 35.8555 36.6171 37.0540 37.4780 37.8338 39.5538 40.3432 40.7490 41.5867 45.0793 45.7997 45.9505 46.8416 47.2016 47.3486 47.4819 47.5890 47.7686 47.8681 47.9614 48.0259 48.3418 48.6907 48.8759 49.0841 49.1706 49.2836 49.6978 51.7686 52.0131 52.6176 53.3089 53.3507 55.7836 56.7243 59.3036 63.9789 64.8952 65.9660 67.0655 67.3596 68.5681 69.2920 70.0743 71.8971 72.4042 72.8621 73.7209 74.3750 79.3345 82.1878 88.5742 88.8231 89.5089 270.2765 687.2938 688.4666 689.8462 694.2810 697.8990 890.4817 891.7715 899.8252 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501305 -0.893865 0.465644 -0.831640 0.432115 0.457956 0.453246 -0.807289 0.512608 -0.849676 0.462494 0.430301 -0.811762 0.452413 0.445492 0.732026 -0.380140 -0.403864 -0.367364 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4987 8.8939 0.5344 8.8316 0.5679 0.5420 0.5468 8.8073 0.4874 8.8497 0.5375 0.5697 8.8118 0.5476 0.5545 4.2680 9.3801 9.4039 9.3674 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5013 -0.8939 0.4656 -0.8316 0.4321 0.4580 0.4532 -0.8073 0.5126 -0.8497 0.4625 0.4303 -0.8118 0.4524 0.4455 0.7320 -0.3801 -0.4039 -0.3674 0.7667 1.6899 0.8055 1.7055 0.7943 0.8145 0.7948 1.8268 0.7543 1.6849 0.7937 0.7965 1.7434 0.7826 0.7835 3.6187 1.0323 1.0065 1.0425 0.7667 1.6899 0.8055 1.7055 0.7943 0.8145 0.7948 1.8268 0.7543 1.6849 0.7937 0.7965 1.7434 0.7826 0.7835 3.6187 1.0323 1.0065 1.0425 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6108 0.1529 0.6656 0.6682 0.2893 0.1406 0.7948 0.7470 0.1438 0.4593 0.7005 0.7170 0.7968 0.7700 0.7817 0.9480 0.8926 0.9954 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006852482 -705.338707677289 -0.50006 0.95796 0.45790 10.75828 -9.65215 1.10613 6.11114 -6.78446 -0.67331 1.37352 3.49120 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.76,-.2235,.586;-.4196,1.7014,1.4662;-1.2533,1.3178,1.8184;-2.7056,.2953,1.9337;-3.4278,.6793,1.4327;-.6886,2.1621,.6414;-2.4078,-.4536,1.4058;.7753,-.2902,.6774;.3164,.6,1.0518;-1.1849,2.4898,-1.0245;-.8778,1.6779,-1.4493;-.7299,3.2052,-1.4727;3.3351,-.4706,.0175;3.2973,-1.4217,-.1243;3.3559,-.0959,-.8669;.1419,-.9012,-.5676;-1.1824,-1.1568,-.2618;.2267,.0379,-1.6097;.8558,-2.0317,-.8805; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 562.5392464417 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.016e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.76,-.2235,.586;-.4196,1.7014,1.4662;-1.2533,1.3178,1.8184;-2.7056,.2953,1.9337;-3.4278,.6793,1.4327;-.6886,2.1621,.6414;-2.4078,-.4536,1.4058;.7753,-.2902,.6774;.3164,.6,1.0518;-1.1849,2.4898,-1.0245;-.8778,1.6779,-1.4493;-.7299,3.2052,-1.4727;3.3351,-.4706,.0175;3.2973,-1.4217,-.1243;3.3559,-.0959,-.8669;.1419,-.9012,-.5676;-1.1824,-1.1568,-.2618;.2267,.0379,-1.6097;.8558,-2.0317,-.8805; -705.39865807 562.53924644 -1267.93790451 -2099.18566929 831.24776478 -1406.59325354 701.19459547 2.00599557 41.000017802468 41.000017802468 82.000035604936 -44.217363683191 -3.736379640515 -47.953743323706 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7125 -681.6204 -681.4347 -531.5517 -531.4014 -530.9496 -530.8678 -530.7103 -192.2641 -35.6390 -34.3764 -34.3018 -31.8327 -31.4205 -31.0350 -30.9120 -30.4115 -17.8555 -17.6258 -17.2305 -16.9132 -16.7310 -16.4476 -15.8991 -15.2843 -14.9977 -13.8077 -13.4646 -13.0344 -12.8729 -12.6825 -12.6475 -12.4278 -12.0560 -11.8355 -11.4931 -11.4179 -11.0762 -10.7515 -10.6224 -10.4024 2.5260 2.8448 3.4949 4.8809 5.2353 5.8097 5.9509 6.8212 7.5081 8.2729 8.4461 8.7220 9.7384 10.4020 11.2486 12.9225 14.1781 15.0140 21.1672 22.0422 22.4112 23.0540 23.6811 24.1941 24.9586 25.1924 25.6401 25.9129 26.1521 26.3461 26.8389 27.4424 28.8535 29.3263 29.7473 30.0073 30.3297 30.5730 30.9410 31.1018 31.5310 31.9241 32.8572 33.3198 33.7968 33.8414 34.2053 34.3521 34.5870 35.4707 35.5384 35.8544 36.6219 37.0669 37.4770 37.8304 39.5612 40.3459 40.7717 41.5788 45.0845 45.8217 45.9402 46.8403 47.2033 47.3452 47.4813 47.5968 47.7673 47.8724 47.9667 48.0396 48.3532 48.7045 48.8829 49.0910 49.1956 49.2881 49.6999 51.7792 52.0080 52.6275 53.3198 53.3684 55.7884 56.7126 59.3344 63.9938 64.9500 65.9835 67.0708 67.3827 68.5795 69.3089 70.0848 71.9267 72.4449 72.8743 73.7515 74.3819 79.3319 82.2174 88.5636 88.8394 89.5246 270.2987 687.3060 688.4867 689.8713 694.2928 697.9040 890.4830 891.7711 899.8240 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501604 -0.894057 0.465643 -0.832090 0.431979 0.457995 0.453337 -0.806817 0.512815 -0.849744 0.462561 0.430169 -0.811815 0.452481 0.445569 0.731314 -0.380074 -0.403816 -0.367055 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4984 8.8941 0.5344 8.8321 0.5680 0.5420 0.5467 8.8068 0.4872 8.8497 0.5374 0.5698 8.8118 0.5475 0.5544 4.2687 9.3801 9.4038 9.3671 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5016 -0.8941 0.4656 -0.8321 0.4320 0.4580 0.4533 -0.8068 0.5128 -0.8497 0.4626 0.4302 -0.8118 0.4525 0.4456 0.7313 -0.3801 -0.4038 -0.3671 0.7664 1.6895 0.8055 1.7049 0.7944 0.8145 0.7950 1.8274 0.7541 1.6849 0.7938 0.7966 1.7434 0.7825 0.7834 3.6195 1.0324 1.0066 1.0429 0.7664 1.6895 0.8055 1.7049 0.7944 0.8145 0.7950 1.8274 0.7541 1.6849 0.7938 0.7966 1.7434 0.7825 0.7834 3.6195 1.0324 1.0066 1.0429 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6103 0.1530 0.6658 0.6679 0.2890 0.1404 0.7950 0.7464 0.1441 0.4594 0.7017 0.7165 0.7969 0.7700 0.7817 0.9474 0.8922 0.9959 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006854593 -705.338722535063 -0.47445 0.94799 0.47354 10.73593 -9.63873 1.09720 6.09455 -6.77075 -0.67619 1.37307 3.49006 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7609,-.2237,.5847;-.4197,1.703,1.4632;-1.2528,1.3185,1.8158;-2.7039,.2922,1.9335;-3.4308,.6735,1.4368;-.6894,2.163,.6382;-2.404,-.454,1.4025;.7762,-.2895,.6777;.3173,.6006,1.0525;-1.1861,2.4926,-1.0263;-.8807,1.6787,-1.4488;-.7271,3.2052,-1.4745;3.3356,-.4741,.0197;3.2974,-1.425,-.1241;3.3623,-.097,-.8639;.1401,-.8991,-.566;-1.1834,-1.1571,-.2579;.2206,.042,-1.6069;.8543,-2.0283,-.8826; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 562.6051596302 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7609,-.2237,.5847;-.4197,1.703,1.4632;-1.2528,1.3185,1.8158;-2.7039,.2922,1.9335;-3.4308,.6735,1.4368;-.6894,2.163,.6382;-2.404,-.454,1.4025;.7762,-.2895,.6777;.3173,.6006,1.0525;-1.1861,2.4926,-1.0263;-.8807,1.6787,-1.4488;-.7271,3.2052,-1.4745;3.3356,-.4741,.0197;3.2974,-1.425,-.1241;3.3623,-.097,-.8639;.1401,-.8991,-.566;-1.1834,-1.1571,-.2579;.2206,.042,-1.6069;.8543,-2.0283,-.8826; -705.39876140 562.60515963 -1268.00392103 -2099.31878130 831.31486028 -1406.59166808 701.19290668 2.00599814 41.000016380724 41.000016380724 82.000032761448 -44.217166968483 -3.736414201261 -47.953581169743 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7134 -681.6226 -681.4367 -531.5590 -531.4032 -530.9436 -530.8615 -530.7084 -192.2658 -35.6407 -34.3775 -34.3044 -31.8345 -31.4214 -31.0310 -30.9027 -30.4082 -17.8610 -17.6281 -17.2357 -16.9104 -16.7263 -16.4415 -15.8988 -15.2862 -14.9987 -13.8071 -13.4657 -13.0341 -12.8727 -12.6783 -12.6470 -12.4279 -12.0573 -11.8349 -11.4955 -11.4195 -11.0803 -10.7470 -10.6167 -10.3994 2.5247 2.8466 3.4996 4.8749 5.2389 5.8202 5.9587 6.8240 7.5090 8.2758 8.4463 8.7218 9.7451 10.3958 11.2554 12.9109 14.1771 15.0094 21.1563 22.0490 22.4079 23.0572 23.6813 24.2022 24.9579 25.1875 25.6412 25.9158 26.1500 26.3470 26.8331 27.4452 28.8534 29.3304 29.7540 30.0023 30.3270 30.5715 30.9394 31.1111 31.5416 31.9336 32.8548 33.3068 33.8073 33.8457 34.2049 34.3500 34.5856 35.4680 35.5474 35.8521 36.6232 37.0727 37.4790 37.8248 39.5579 40.3459 40.7906 41.5794 45.0852 45.8250 45.9372 46.8396 47.2034 47.3484 47.4831 47.6009 47.7666 47.8776 47.9683 48.0497 48.3614 48.7075 48.8827 49.0907 49.2145 49.2861 49.6988 51.7851 52.0048 52.6296 53.3265 53.3835 55.7776 56.6960 59.3492 63.9804 64.9776 66.0034 67.0674 67.3822 68.5750 69.3131 70.0857 71.9138 72.4571 72.8858 73.7630 74.3850 79.3124 82.2261 88.5499 88.8453 89.5222 270.3029 687.3072 688.4953 689.8932 694.3032 697.8993 890.4731 891.7648 899.8104 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501861 -0.894166 0.465575 -0.832511 0.431877 0.458041 0.453413 -0.806633 0.512909 -0.849746 0.462603 0.430084 -0.811825 0.452595 0.445553 0.731300 -0.380124 -0.403845 -0.366960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4981 8.8942 0.5344 8.8325 0.5681 0.5420 0.5466 8.8066 0.4871 8.8497 0.5374 0.5699 8.8118 0.5474 0.5544 4.2687 9.3801 9.4038 9.3670 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5019 -0.8942 0.4656 -0.8325 0.4319 0.4580 0.4534 -0.8066 0.5129 -0.8497 0.4626 0.4301 -0.8118 0.4526 0.4456 0.7313 -0.3801 -0.4038 -0.3670 0.7661 1.6894 0.8056 1.7043 0.7945 0.8145 0.7952 1.8277 0.7540 1.6851 0.7939 0.7966 1.7434 0.7824 0.7834 3.6194 1.0325 1.0066 1.0430 0.7661 1.6894 0.8056 1.7043 0.7945 0.8145 0.7952 1.8277 0.7540 1.6851 0.7939 0.7966 1.7434 0.7824 0.7834 3.6194 1.0325 1.0066 1.0430 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6099 0.1531 0.6660 0.6675 0.2889 0.1403 0.7951 0.7457 0.1445 0.4595 0.7025 0.7161 0.7970 0.7699 0.7817 0.9466 0.8918 0.9960 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006855016 -705.338733742302 -0.45130 0.93772 0.48642 10.71528 -9.62575 1.08953 6.08330 -6.76117 -0.67787 1.37230 3.48810 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7615,-.2247,.585;-.4203,1.7043,1.4623;-1.2534,1.3192,1.8147;-2.7024,.2897,1.934;-3.4313,.6703,1.4392;-.6898,2.1644,.6372;-2.4024,-.4559,1.4017;.7763,-.2884,.6775;.3183,.6034,1.0498;-1.1866,2.4938,-1.027;-.8818,1.6799,-1.4495;-.7267,3.2058,-1.4749;3.3362,-.4762,.0213;3.2958,-1.4272,-.1237;3.3654,-.0979,-.8621;.1394,-.8981,-.5657;-1.184,-1.1568,-.2566;.2193,.0433,-1.6066;.8532,-2.0276,-.883; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 562.5771623519 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.019e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7615,-.2247,.585;-.4203,1.7043,1.4623;-1.2534,1.3192,1.8147;-2.7024,.2897,1.934;-3.4313,.6703,1.4392;-.6898,2.1644,.6372;-2.4024,-.4559,1.4017;.7763,-.2884,.6775;.3183,.6034,1.0498;-1.1866,2.4938,-1.027;-.8818,1.6799,-1.4495;-.7267,3.2058,-1.4749;3.3362,-.4762,.0213;3.2958,-1.4272,-.1237;3.3654,-.0979,-.8621;.1394,-.8981,-.5657;-1.184,-1.1568,-.2566;.2193,.0433,-1.6066;.8532,-2.0276,-.883; -705.39878717 562.57716235 -1267.97594952 -2099.26566302 831.28971350 -1406.58811095 701.18932378 2.00600332 41.000016943311 41.000016943311 82.000033886622 -44.216667323830 -3.736375285198 -47.953042609028 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7149 -681.6246 -681.4373 -531.5630 -531.4050 -530.9430 -530.8590 -530.7086 -192.2682 -35.6402 -34.3782 -34.3043 -31.8325 -31.4189 -31.0308 -30.8976 -30.4060 -17.8605 -17.6274 -17.2332 -16.9105 -16.7219 -16.4400 -15.8975 -15.2871 -14.9977 -13.8059 -13.4657 -13.0342 -12.8721 -12.6765 -12.6474 -12.4273 -12.0586 -11.8340 -11.4965 -11.4200 -11.0801 -10.7475 -10.6152 -10.3979 2.5223 2.8461 3.4999 4.8703 5.2389 5.8219 5.9587 6.8221 7.5096 8.2736 8.4457 8.7214 9.7413 10.3924 11.2538 12.9083 14.1717 15.0041 21.1519 22.0543 22.4075 23.0572 23.6838 24.2007 24.9557 25.1839 25.6420 25.9128 26.1505 26.3458 26.8322 27.4467 28.8534 29.3293 29.7565 29.9985 30.3231 30.5700 30.9396 31.1135 31.5427 31.9339 32.8557 33.3018 33.8091 33.8471 34.2023 34.3485 34.5852 35.4660 35.5441 35.8537 36.6231 37.0710 37.4807 37.8200 39.5682 40.3422 40.7988 41.5669 45.0834 45.8163 45.9320 46.8402 47.2040 47.3486 47.4842 47.5998 47.7660 47.8792 47.9729 48.0538 48.3637 48.7090 48.8776 49.0925 49.2184 49.2867 49.6960 51.7824 52.0065 52.6299 53.3262 53.3836 55.7654 56.6864 59.3480 63.9671 64.9802 66.0040 67.0580 67.3765 68.5727 69.3122 70.0840 71.8981 72.4494 72.8874 73.7652 74.3786 79.2826 82.2213 88.5459 88.8426 89.5088 270.2959 687.3055 688.4948 689.8970 694.3008 697.8980 890.4625 891.7601 899.8021 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501873 -0.894141 0.465567 -0.832598 0.431773 0.458046 0.453495 -0.806598 0.512904 -0.849688 0.462582 0.430075 -0.811784 0.452624 0.445521 0.731554 -0.380207 -0.403927 -0.367071 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4981 8.8941 0.5344 8.8326 0.5682 0.5420 0.5465 8.8066 0.4871 8.8497 0.5374 0.5699 8.8118 0.5474 0.5545 4.2684 9.3802 9.4039 9.3671 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5019 -0.8941 0.4656 -0.8326 0.4318 0.4580 0.4535 -0.8066 0.5129 -0.8497 0.4626 0.4301 -0.8118 0.4526 0.4455 0.7316 -0.3802 -0.4039 -0.3671 0.7662 1.6894 0.8056 1.7042 0.7946 0.8145 0.7952 1.8278 0.7539 1.6852 0.7939 0.7966 1.7435 0.7824 0.7834 3.6191 1.0324 1.0065 1.0429 0.7662 1.6894 0.8056 1.7042 0.7946 0.8145 0.7952 1.8278 0.7539 1.6852 0.7939 0.7966 1.7435 0.7824 0.7834 3.6191 1.0324 1.0065 1.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6097 0.1533 0.6660 0.6675 0.2889 0.1403 0.7952 0.7454 0.1446 0.4594 0.7027 0.7161 0.7970 0.7699 0.7818 0.9463 0.8917 0.9958 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006854284 -705.338737353455 -0.44432 0.93306 0.48874 10.70887 -9.61983 1.08904 6.07903 -6.75933 -0.68030 1.37393 3.49225 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7615,-.2247,.585;-.4203,1.7043,1.4623;-1.2534,1.3192,1.8147;-2.7024,.2897,1.934;-3.4313,.6703,1.4392;-.6898,2.1644,.6372;-2.4024,-.4559,1.4017;.7763,-.2884,.6775;.3183,.6034,1.0498;-1.1866,2.4938,-1.027;-.8818,1.6799,-1.4495;-.7267,3.2058,-1.4749;3.3362,-.4762,.0213;3.2958,-1.4272,-.1237;3.3654,-.0979,-.8621;.1394,-.8981,-.5657;-1.184,-1.1568,-.2566;.2193,.0433,-1.6066;.8532,-2.0276,-.883; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 562.5771623519 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.019e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.7615,-.2247,.585;-.4203,1.7043,1.4623;-1.2534,1.3192,1.8147;-2.7024,.2897,1.934;-3.4313,.6703,1.4392;-.6898,2.1644,.6372;-2.4024,-.4559,1.4017;.7763,-.2884,.6775;.3183,.6034,1.0498;-1.1866,2.4938,-1.027;-.8818,1.6799,-1.4495;-.7267,3.2058,-1.4749;3.3362,-.4762,.0213;3.2958,-1.4272,-.1237;3.3654,-.0979,-.8621;.1394,-.8981,-.5657;-1.184,-1.1568,-.2566;.2193,.0433,-1.6066;.8532,-2.0276,-.883; -705.39877632 562.57716235 -1267.97593867 -2099.26502483 831.28908616 -1406.58742991 701.18865360 2.00600427 41.000016943986 41.000016943986 82.000033887971 -44.216647463213 -3.736374507715 -47.953021970928 0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7149 -681.6258 -681.4371 -531.5598 -531.4035 -530.9443 -530.8558 -530.7080 -192.2682 -35.6404 -34.3785 -34.3043 -31.8318 -31.4181 -31.0309 -30.8969 -30.4056 -17.8600 -17.6273 -17.2323 -16.9108 -16.7212 -16.4397 -15.8974 -15.2872 -14.9977 -13.8057 -13.4649 -13.0339 -12.8721 -12.6762 -12.6475 -12.4271 -12.0587 -11.8340 -11.4964 -11.4198 -11.0793 -10.7477 -10.6145 -10.3973 2.5225 2.8462 3.4999 4.8706 5.2391 5.8222 5.9586 6.8224 7.5096 8.2736 8.4458 8.7215 9.7415 10.3925 11.2539 12.9083 14.1717 15.0041 21.1522 22.0545 22.4078 23.0574 23.6840 24.2007 24.9561 25.1841 25.6423 25.9129 26.1508 26.3460 26.8327 27.4468 28.8537 29.3295 29.7566 29.9988 30.3234 30.5706 30.9398 31.1134 31.5433 31.9341 32.8556 33.3019 33.8091 33.8472 34.2024 34.3485 34.5852 35.4660 35.5441 35.8538 36.6232 37.0709 37.4807 37.8200 39.5684 40.3423 40.7989 41.5671 45.0835 45.8162 45.9320 46.8410 47.2044 47.3491 47.4848 47.5996 47.7664 47.8797 47.9733 48.0541 48.3640 48.7093 48.8776 49.0928 49.2190 49.2870 49.6958 51.7828 52.0065 52.6303 53.3268 53.3837 55.7653 56.6865 59.3481 63.9678 64.9810 66.0036 67.0580 67.3765 68.5728 69.3123 70.0841 71.8988 72.4500 72.8873 73.7655 74.3787 79.2830 82.2215 88.5458 88.8425 89.5087 270.2959 687.3073 688.4969 689.8974 694.3015 697.8991 890.4623 891.7598 899.8018 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501862 -0.894137 0.465562 -0.832555 0.431753 0.458043 0.453479 -0.806577 0.512898 -0.849704 0.462589 0.430082 -0.811740 0.452605 0.445502 0.731552 -0.380218 -0.403927 -0.367070 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4981 8.8941 0.5344 8.8326 0.5682 0.5420 0.5465 8.8066 0.4871 8.8497 0.5374 0.5699 8.8117 0.5474 0.5545 4.2684 9.3802 9.4039 9.3671 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5019 -0.8941 0.4656 -0.8326 0.4318 0.4580 0.4535 -0.8066 0.5129 -0.8497 0.4626 0.4301 -0.8117 0.4526 0.4455 0.7316 -0.3802 -0.4039 -0.3671 0.7662 1.6894 0.8056 1.7042 0.7946 0.8145 0.7952 1.8278 0.7539 1.6852 0.7939 0.7966 1.7435 0.7824 0.7834 3.6191 1.0324 1.0065 1.0429 0.7662 1.6894 0.8056 1.7042 0.7946 0.8145 0.7952 1.8278 0.7539 1.6852 0.7939 0.7966 1.7435 0.7824 0.7834 3.6191 1.0324 1.0065 1.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6097 0.1533 0.6660 0.6675 0.2889 0.1403 0.7952 0.7455 0.1445 0.4594 0.7027 0.7161 0.7970 0.7699 0.7818 0.9463 0.8917 0.9958 0 7 0 12 1 2 1 5 1 8 2 3 3 4 3 6 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006854284 -705.338726498847 -0.44432 0.93312 0.48879 10.70887 -9.61983 1.08903 6.07903 -6.75923 -0.68020 1.37390 3.49216