Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3235,1.0023,-.3058;-1.5741,1.6122,-.3595;-2.3869,.8022,.6459;3.5947,-.8428,.2437;-1.9013,.3102,2.3989;-1.0291,-.0801,2.2281;-1.0139,-1.1028,-1.2562;-1.574,-1.7936,-1.6117;-2.4133,-.3785,2.8252;-1.6059,-.347,-1.0073;2.7824,-1.3041,.0247;2.4667,-.9079,-.8175;1.5624,-.0548,-2.0755;1.3872,.8084,-1.6815;.6974,-.4937,-2.0549;.3972,-.701,1.1462;-.1032,-1.0753,.3984;1.3241,-.9823,.9722;.4685,1.8343,-.02;.4937,1.0009,.494;.7622,2.5261,.5755; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5743961896 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 3.530e-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 0.006 sec Total time needed 0.011 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3235,1.0023,-.3058;-1.5741,1.6122,-.3595;-2.3869,.8022,.6459;3.5947,-.8428,.2437;-1.9013,.3102,2.3989;-1.0291,-.0801,2.2281;-1.0139,-1.1028,-1.2562;-1.574,-1.7936,-1.6117;-2.4133,-.3785,2.8252;-1.6059,-.347,-1.0073;2.7824,-1.3041,.0247;2.4667,-.9079,-.8175;1.5624,-.0548,-2.0755;1.3872,.8084,-1.6815;.6974,-.4937,-2.0549;.3972,-.701,1.1462;-.1032,-1.0753,.3984;1.3241,-.9823,.9722;.4685,1.8343,-.02;.4937,1.0009,.494;.7622,2.5261,.5755; -533.96668501 394.57439619 -928.54108120 -1522.13592735 593.59484614 -1064.69924865 530.73256363 2.00609369 34.999940274182 34.999940274182 69.999880548364 -35.070390746986 -3.122991817128 -38.193382564114 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 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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 -530.4227 -530.4057 -530.2916 -530.1975 -530.0057 -529.9570 -529.9445 -30.6812 -30.3517 -30.3211 -30.2027 -29.9512 -29.7954 -29.6021 -16.6290 -16.3830 -16.3347 -15.9932 -15.7453 -15.6904 -15.6376 -13.4695 -12.6182 -12.5382 -12.4631 -12.0632 -11.8731 -11.3052 -10.3466 -10.2670 -10.1969 -10.1252 -9.8354 -9.7488 -9.6299 2.4973 3.7891 3.9095 4.0088 5.5939 5.8095 5.8345 7.3893 7.8041 8.1044 8.4092 8.4970 8.9979 9.3202 21.7798 22.2081 23.1258 23.6410 23.7808 24.3761 24.8410 24.9694 25.3514 25.5722 25.9686 26.5494 26.7669 27.3765 27.5051 27.8487 28.5182 28.7504 29.0063 29.6142 30.2159 30.4471 31.0614 31.3170 32.3834 32.8920 33.0526 33.3262 33.7394 34.6401 35.2166 36.1497 37.0259 37.8415 38.3699 45.1685 47.2282 48.1498 48.1818 48.3297 48.3849 48.4603 48.5145 48.6188 48.6774 48.7231 48.8889 48.9645 49.0386 49.1012 49.2506 49.3232 49.4391 49.5822 50.3627 51.6266 52.0784 52.8493 53.0685 53.8036 54.1836 54.7200 55.8330 66.2701 66.5404 67.6400 68.1636 68.9751 69.1242 69.7853 73.0551 73.2023 73.4748 73.9525 74.4847 74.6663 74.8686 685.6646 689.5497 691.0681 691.6771 692.8356 694.3323 696.1133 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.879225 0.438367 0.444102 0.415592 -0.858356 0.453177 -0.885893 0.428681 0.419985 0.458683 -0.869872 0.448882 -0.870478 0.434321 0.445365 -0.916586 0.444359 0.463058 -0.875108 0.437341 0.423605 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8792 0.5616 0.5559 0.5844 8.8584 0.5468 8.8859 0.5713 0.5800 0.5413 8.8699 0.5511 8.8705 0.5657 0.5546 8.9166 0.5556 0.5369 8.8751 0.5627 0.5764 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8792 0.4384 0.4441 0.4156 -0.8584 0.4532 -0.8859 0.4287 0.4200 0.4587 -0.8699 0.4489 -0.8705 0.4343 0.4454 -0.9166 0.4444 0.4631 -0.8751 0.4373 0.4236 1.6731 0.8166 0.8242 0.8082 1.6625 0.8071 1.6644 0.7988 0.8045 0.8157 1.6556 0.8241 1.6733 0.8173 0.8147 1.6597 0.8203 0.8133 1.6504 0.8357 0.8027 1.6731 0.8166 0.8242 0.8082 1.6625 0.8071 1.6644 0.7988 0.8045 0.8157 1.6556 0.8241 1.6733 0.8173 0.8147 1.6597 0.8203 0.8133 1.6504 0.8357 0.8027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7397 0.7032 0.1854 0.1210 0.8074 0.7110 0.8050 0.7952 0.6289 0.1153 0.6669 0.1508 0.1554 0.7528 0.7252 0.7008 0.6604 0.1511 0.6745 0.8013 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007741243 -533.913908808866 0.07990 -0.06903 0.01087 -0.09981 0.00110 -0.09871 0.85415 -0.10841 0.74574 0.75232 1.91224 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3251,1.0018,-.3077;-1.5767,1.6127,-.3612;-2.384,.7991,.644;3.5956,-.843,.2416;-1.8983,.3081,2.3991;-1.0262,-.0813,2.2269;-1.0161,-1.1006,-1.2553;-1.5755,-1.7939,-1.6082;-2.4107,-.3814,2.8234;-1.608,-.3436,-1.0088;2.7813,-1.3013,.0301;2.4656,-.9132,-.8161;1.5635,-.0516,-2.0706;1.3823,.8107,-1.6765;.6995,-.4918,-2.0566;.396,-.6994,1.1443;-.104,-1.0756,.3979;1.3219,-.9832,.9732;.4704,1.8316,-.0221;.4947,1.002,.4972;.7652,2.5265,.5683; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7701941432 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 3.524e-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 0.007 sec Total time needed 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3251,1.0018,-.3077;-1.5767,1.6127,-.3612;-2.384,.7991,.644;3.5956,-.843,.2416;-1.8983,.3081,2.3991;-1.0262,-.0813,2.2269;-1.0161,-1.1006,-1.2553;-1.5755,-1.7939,-1.6082;-2.4107,-.3814,2.8234;-1.608,-.3436,-1.0088;2.7813,-1.3013,.0301;2.4656,-.9132,-.8161;1.5635,-.0516,-2.0706;1.3823,.8107,-1.6765;.6995,-.4918,-2.0566;.396,-.6994,1.1443;-.104,-1.0756,.3979;1.3219,-.9832,.9732;.4704,1.8316,-.0221;.4947,1.002,.4972;.7652,2.5265,.5683; -533.96677977 394.77019414 -928.73697391 -1522.53365575 593.79668184 -1064.70655443 530.73977466 2.00608020 34.999939303382 34.999939303382 69.999878606765 -35.071493348622 -3.123177061243 -38.194670409865 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 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 -530.4109 -530.4005 -530.2839 -530.1900 -529.9954 -529.9665 -529.9350 -30.6805 -30.3498 -30.3151 -30.2035 -29.9487 -29.7982 -29.6000 -16.6276 -16.3823 -16.3380 -15.9972 -15.7426 -15.6895 -15.6299 -13.4697 -12.6200 -12.5301 -12.4634 -12.0598 -11.8722 -11.2972 -10.3400 -10.2679 -10.1937 -10.1217 -9.8303 -9.7516 -9.6204 2.5076 3.7964 3.9163 4.0217 5.6103 5.8037 5.8505 7.3964 7.8182 8.1113 8.4182 8.5016 9.0127 9.3287 21.7693 22.2142 23.1309 23.6357 23.7791 24.3670 24.8476 24.9513 25.3537 25.5772 25.9727 26.5594 26.7727 27.3681 27.5119 27.8539 28.5287 28.7526 29.0134 29.6232 30.2344 30.4565 31.0618 31.3280 32.4020 32.9035 33.0569 33.3361 33.7587 34.6614 35.2362 36.1394 37.0106 37.8217 38.3699 45.1823 47.2337 48.1451 48.1845 48.3333 48.3886 48.4665 48.5145 48.6151 48.6782 48.7353 48.8898 48.9649 49.0481 49.1003 49.2565 49.3271 49.4363 49.5826 50.3620 51.6300 52.1043 52.8653 53.0713 53.8156 54.1791 54.7244 55.8193 66.2553 66.5481 67.6499 68.1738 68.9814 69.1631 69.7994 73.0820 73.2290 73.4760 73.9492 74.4797 74.7002 74.9259 685.6789 689.5533 691.0862 691.6958 692.8164 694.3343 696.1216 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.878691 0.438310 0.443929 0.415946 -0.858578 0.453311 -0.886119 0.428331 0.419933 0.458781 -0.870511 0.449175 -0.870979 0.434717 0.445028 -0.916932 0.444417 0.463580 -0.875242 0.438004 0.423587 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8787 0.5617 0.5561 0.5841 8.8586 0.5467 8.8861 0.5717 0.5801 0.5412 8.8705 0.5508 8.8710 0.5653 0.5550 8.9169 0.5556 0.5364 8.8752 0.5620 0.5764 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8787 0.4383 0.4439 0.4159 -0.8586 0.4533 -0.8861 0.4283 0.4199 0.4588 -0.8705 0.4492 -0.8710 0.4347 0.4450 -0.9169 0.4444 0.4636 -0.8752 0.4380 0.4236 1.6738 0.8164 0.8244 0.8079 1.6622 0.8071 1.6638 0.7991 0.8046 0.8155 1.6551 0.8238 1.6728 0.8173 0.8148 1.6595 0.8204 0.8128 1.6507 0.8350 0.8027 1.6738 0.8164 0.8244 0.8079 1.6622 0.8071 1.6638 0.7991 0.8046 0.8155 1.6551 0.8238 1.6728 0.8173 0.8148 1.6595 0.8204 0.8128 1.6507 0.8350 0.8027 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7402 0.7032 0.1857 0.1212 0.8071 0.7104 0.8051 0.7954 0.6284 0.1157 0.6670 0.1505 0.1549 0.7517 0.7262 0.7005 0.6602 0.1509 0.6741 0.8013 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007745875 -533.913933108105 0.08033 -0.06725 0.01308 -0.11072 0.00618 -0.10454 0.84032 -0.10467 0.73565 0.74316 1.88895 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3289,1.0004,-.3111;-1.5828,1.6139,-.365;-2.3804,.7958,.641;3.5971,-.8522,.2444;-1.8915,.3022,2.3976;-1.0192,-.0854,2.2237;-1.0224,-1.0977,-1.2551;-1.5811,-1.7959,-1.6002;-2.4048,-.3883,2.8184;-1.6142,-.34,-1.0077;2.7789,-1.3014,.0355;2.4639,-.9079,-.8086;1.5646,-.0464,-2.067;1.3772,.81,-1.6613;.7027,-.4889,-2.0596;.3931,-.6983,1.1432;-.1036,-1.0699,.393;1.3203,-.9762,.9741;.4663,1.8297,-.0245;.5001,1.0026,.4973;.7761,2.5267,.5549; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.9935840882 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 3.502e-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 0.017 sec Total time needed 0.023 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3289,1.0004,-.3111;-1.5828,1.6139,-.365;-2.3804,.7958,.641;3.5971,-.8522,.2444;-1.8915,.3022,2.3976;-1.0192,-.0854,2.2237;-1.0224,-1.0977,-1.2551;-1.5811,-1.7959,-1.6002;-2.4048,-.3883,2.8184;-1.6142,-.34,-1.0077;2.7789,-1.3014,.0355;2.4639,-.9079,-.8086;1.5646,-.0464,-2.067;1.3772,.81,-1.6613;.7027,-.4889,-2.0596;.3931,-.6983,1.1432;-.1036,-1.0699,.393;1.3203,-.9762,.9741;.4663,1.8297,-.0245;.5001,1.0026,.4973;.7761,2.5267,.5549; -533.96690771 394.99358409 -928.96049180 -1522.96752368 594.00703189 -1064.71512114 530.74821343 2.00606445 34.999940460001 34.999940460001 69.999880920002 -35.072594639958 -3.123405586134 -38.196000226093 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 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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 -530.4200 -530.3898 -530.2624 -530.1957 -530.0063 -529.9791 -529.9417 -30.6884 -30.3569 -30.2977 -30.2241 -29.9595 -29.8074 -29.6104 -16.6345 -16.3801 -16.3619 -16.0143 -15.7475 -15.6888 -15.6314 -13.4717 -12.6210 -12.5250 -12.4849 -12.0585 -11.8767 -11.3015 -10.3283 -10.2852 -10.1949 -10.1122 -9.8419 -9.7592 -9.6351 2.5102 3.8115 3.9167 4.0214 5.6231 5.8002 5.8654 7.3888 7.8373 8.1263 8.4130 8.5043 9.0275 9.3459 21.7505 22.2178 23.1456 23.6156 23.7672 24.3558 24.8502 24.9327 25.3649 25.5670 25.9756 26.5654 26.7750 27.3699 27.4997 27.8598 28.5299 28.7722 29.0022 29.6258 30.2495 30.4546 31.0399 31.3375 32.4316 32.9375 33.0565 33.3220 33.7774 34.6851 35.2404 36.1427 37.0233 37.8161 38.4110 45.1915 47.2274 48.1343 48.1733 48.3324 48.3926 48.4849 48.5177 48.6008 48.6673 48.7230 48.8918 48.9661 49.0595 49.0986 49.2556 49.3201 49.4318 49.5798 50.3699 51.6259 52.1122 52.8965 53.0793 53.8396 54.1639 54.7197 55.8049 66.2445 66.5744 67.6834 68.2152 69.0039 69.1870 69.8365 73.0996 73.1821 73.4885 73.9234 74.4971 74.7763 75.0277 685.6831 689.5588 691.1139 691.7302 692.8202 694.3706 696.1521 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.878015 0.438819 0.443789 0.416245 -0.859169 0.453771 -0.886795 0.428034 0.419706 0.458955 -0.870571 0.448675 -0.870755 0.434422 0.444756 -0.917299 0.444670 0.463670 -0.874960 0.438094 0.423958 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8780 0.5612 0.5562 0.5838 8.8592 0.5462 8.8868 0.5720 0.5803 0.5410 8.8706 0.5513 8.8708 0.5656 0.5552 8.9173 0.5553 0.5363 8.8750 0.5619 0.5760 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8780 0.4388 0.4438 0.4162 -0.8592 0.4538 -0.8868 0.4280 0.4197 0.4590 -0.8706 0.4487 -0.8708 0.4344 0.4448 -0.9173 0.4447 0.4637 -0.8750 0.4381 0.4240 1.6750 0.8156 0.8245 0.8077 1.6615 0.8069 1.6624 0.7994 0.8048 0.8152 1.6550 0.8244 1.6733 0.8183 0.8147 1.6594 0.8206 0.8129 1.6517 0.8348 0.8024 1.6750 0.8156 0.8245 0.8077 1.6615 0.8069 1.6624 0.7994 0.8048 0.8152 1.6550 0.8244 1.6733 0.8183 0.8147 1.6594 0.8206 0.8129 1.6517 0.8348 0.8024 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7406 0.7031 0.1867 0.1215 0.8069 0.7091 0.8052 0.7956 0.6271 0.1168 0.6671 0.1508 0.1555 0.7501 0.7275 0.6994 0.6599 0.1510 0.6739 0.8010 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007754642 -533.913950427422 0.10911 -0.06997 0.03913 -0.11052 0.01209 -0.09843 0.83868 -0.10396 0.73472 0.74231 1.88681 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3307,.9995,-.3112;-1.5859,1.6145,-.3662;-2.3811,.7963,.6414;3.5991,-.8568,.2466;-1.889,.2993,2.396;-1.0163,-.0874,2.2204;-1.0245,-1.0974,-1.2542;-1.5833,-1.797,-1.5958;-2.4018,-.3923,2.8155;-1.6164,-.3393,-1.0065;2.7781,-1.3015,.0368;2.4649,-.9047,-.8063;1.5653,-.0431,-2.0641;1.3743,.8107,-1.6541;.7043,-.4876,-2.0613;.3935,-.6967,1.1423;-.1047,-1.0669,.3919;1.3198,-.979,.9751;.471,1.8296,-.0291;.4922,1.005,.4977;.7829,2.5276,.548; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0668823133 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 3.498e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3307,.9995,-.3112;-1.5859,1.6145,-.3662;-2.3811,.7963,.6414;3.5991,-.8568,.2466;-1.889,.2993,2.396;-1.0163,-.0874,2.2204;-1.0245,-1.0974,-1.2542;-1.5833,-1.797,-1.5958;-2.4018,-.3923,2.8155;-1.6164,-.3393,-1.0065;2.7781,-1.3015,.0368;2.4649,-.9047,-.8063;1.5653,-.0431,-2.0641;1.3743,.8107,-1.6541;.7043,-.4876,-2.0613;.3935,-.6967,1.1423;-.1047,-1.0669,.3919;1.3198,-.979,.9751;.471,1.8296,-.0291;.4922,1.005,.4977;.7829,2.5276,.548; -533.96698835 395.06688231 -929.03387067 -1523.11622231 594.08235165 -1064.71312877 530.74614042 2.00606853 34.999940031009 34.999940031009 69.999880062018 -35.072360435734 -3.123456307459 -38.195816743193 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 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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 -530.4249 -530.3847 -530.2634 -530.1977 -530.0021 -529.9955 -529.9303 -30.6891 -30.3582 -30.2956 -30.2202 -29.9538 -29.8112 -29.6059 -16.6410 -16.3824 -16.3653 -16.0082 -15.7437 -15.6968 -15.6228 -13.4737 -12.6270 -12.5234 -12.4806 -12.0543 -11.8765 -11.2978 -10.3263 -10.2910 -10.1938 -10.1152 -9.8345 -9.7672 -9.6289 2.5105 3.8126 3.9179 4.0210 5.6408 5.7809 5.8680 7.3966 7.8444 8.1304 8.4112 8.5036 9.0318 9.3463 21.7539 22.2215 23.1480 23.6068 23.7633 24.3481 24.8431 24.9339 25.3697 25.5620 25.9673 26.5571 26.7698 27.3561 27.5079 27.8626 28.5289 28.7806 29.0039 29.6197 30.2558 30.4534 31.0349 31.3360 32.4290 32.9473 33.0584 33.3274 33.7850 34.6956 35.2605 36.1486 37.0014 37.8139 38.4194 45.1900 47.2271 48.1285 48.1782 48.3343 48.3944 48.4874 48.5195 48.6042 48.6647 48.7324 48.8858 48.9639 49.0684 49.0972 49.2587 49.3129 49.4337 49.5803 50.3731 51.6227 52.1196 52.9115 53.0788 53.8362 54.1481 54.7367 55.8137 66.2483 66.5662 67.6978 68.2070 69.0092 69.1944 69.8464 73.0944 73.2092 73.4729 73.9145 74.5017 74.7712 75.0367 685.6785 689.5608 691.1232 691.7429 692.8171 694.3748 696.1595 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877548 0.438562 0.443905 0.416239 -0.859584 0.453908 -0.886866 0.427939 0.419739 0.458948 -0.870813 0.448767 -0.871065 0.434806 0.444433 -0.917582 0.444689 0.464029 -0.875010 0.438387 0.424118 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8775 0.5614 0.5561 0.5838 8.8596 0.5461 8.8869 0.5721 0.5803 0.5411 8.8708 0.5512 8.8711 0.5652 0.5556 8.9176 0.5553 0.5360 8.8750 0.5616 0.5759 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8775 0.4386 0.4439 0.4162 -0.8596 0.4539 -0.8869 0.4279 0.4197 0.4589 -0.8708 0.4488 -0.8711 0.4348 0.4444 -0.9176 0.4447 0.4640 -0.8750 0.4384 0.4241 1.6754 0.8157 0.8244 0.8077 1.6612 0.8069 1.6622 0.7995 0.8048 0.8151 1.6547 0.8243 1.6731 0.8184 0.8147 1.6594 0.8206 0.8127 1.6521 0.8345 0.8023 1.6754 0.8157 0.8244 0.8077 1.6612 0.8069 1.6622 0.7995 0.8048 0.8151 1.6547 0.8243 1.6731 0.8184 0.8147 1.6594 0.8206 0.8127 1.6521 0.8345 0.8023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7413 0.7028 0.1867 0.1217 0.8069 0.7084 0.8052 0.7957 0.6270 0.1173 0.6669 0.1507 0.1556 0.7487 0.7285 0.6988 0.6596 0.1510 0.6736 0.8008 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007757158 -533.913966258984 0.10033 -0.06881 0.03152 -0.11349 0.01424 -0.09925 0.84383 -0.10381 0.74001 0.74731 1.89950 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3324,.9989,-.3091;-1.5898,1.6165,-.3661;-2.3834,.7977,.6436;3.6007,-.859,.248;-1.8885,.2976,2.3942;-1.0157,-.0893,2.2172;-1.0251,-1.0982,-1.2522;-1.5841,-1.7978,-1.5923;-2.4006,-.395,2.8132;-1.6172,-.3396,-1.0063;2.7776,-1.3019,.0376;2.4662,-.9064,-.8066;1.5672,-.041,-2.0611;1.3739,.8125,-1.6519;.7066,-.4869,-2.062;.3929,-.6947,1.141;-.1063,-1.0671,.3916;1.319,-.981,.976;.4679,1.8323,-.0305;.4931,1.0062,.4946;.7895,2.5288,.544; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0932392131 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 3.505e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3324,.9989,-.3091;-1.5898,1.6165,-.3661;-2.3834,.7977,.6436;3.6007,-.859,.248;-1.8885,.2976,2.3942;-1.0157,-.0893,2.2172;-1.0251,-1.0982,-1.2522;-1.5841,-1.7978,-1.5923;-2.4006,-.395,2.8132;-1.6172,-.3396,-1.0063;2.7776,-1.3019,.0376;2.4662,-.9064,-.8066;1.5672,-.041,-2.0611;1.3739,.8125,-1.6519;.7066,-.4869,-2.062;.3929,-.6947,1.141;-.1063,-1.0671,.3916;1.319,-.981,.976;.4679,1.8323,-.0305;.4931,1.0062,.4946;.7895,2.5288,.544; -533.96703979 395.09323921 -929.06027900 -1523.18321277 594.12293377 -1064.70659804 530.73955825 2.00608110 34.999940836459 34.999940836459 69.999881672919 -35.071586791405 -3.123440778470 -38.195027569875 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 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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 -530.4201 -530.3819 -530.2553 -530.1967 -530.0026 -529.9848 -529.9315 -30.6813 -30.3502 -30.2877 -30.2107 -29.9479 -29.8028 -29.5987 -16.6352 -16.3755 -16.3554 -16.0026 -15.7376 -15.6931 -15.6207 -13.4716 -12.6198 -12.5186 -12.4750 -12.0484 -11.8711 -11.2901 -10.3250 -10.2835 -10.1918 -10.1079 -9.8312 -9.7582 -9.6250 2.5152 3.8182 3.9196 4.0143 5.6368 5.7853 5.8696 7.3935 7.8549 8.1336 8.4174 8.5016 9.0282 9.3434 21.7483 22.2256 23.1547 23.6140 23.7640 24.3460 24.8404 24.9383 25.3609 25.5554 25.9664 26.5534 26.7649 27.3475 27.5153 27.8605 28.5304 28.7821 29.0009 29.6314 30.2572 30.4599 31.0406 31.3393 32.4333 32.9458 33.0568 33.3243 33.7834 34.7043 35.2654 36.1323 36.9854 37.8117 38.4045 45.1929 47.2282 48.1385 48.1815 48.3395 48.3973 48.4919 48.5220 48.6081 48.6708 48.7439 48.8934 48.9684 49.0706 49.0981 49.2667 49.3211 49.4339 49.5818 50.3746 51.6334 52.1226 52.9196 53.0819 53.8346 54.1527 54.7312 55.8050 66.2239 66.5781 67.7168 68.1950 68.9860 69.1787 69.8506 73.0859 73.1839 73.4824 73.9239 74.4810 74.7546 75.0252 685.6790 689.5518 691.1266 691.7495 692.8009 694.3618 696.1568 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877964 0.438762 0.444163 0.416130 -0.859661 0.453958 -0.886726 0.427853 0.419521 0.458956 -0.870936 0.449023 -0.871080 0.434839 0.444304 -0.917703 0.444831 0.464133 -0.875001 0.438619 0.423981 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8780 0.5612 0.5558 0.5839 8.8597 0.5460 8.8867 0.5721 0.5805 0.5410 8.8709 0.5510 8.8711 0.5652 0.5557 8.9177 0.5552 0.5359 8.8750 0.5614 0.5760 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8780 0.4388 0.4442 0.4161 -0.8597 0.4540 -0.8867 0.4279 0.4195 0.4590 -0.8709 0.4490 -0.8711 0.4348 0.4443 -0.9177 0.4448 0.4641 -0.8750 0.4386 0.4240 1.6749 0.8154 0.8243 0.8078 1.6611 0.8070 1.6623 0.7995 0.8049 0.8151 1.6544 0.8240 1.6730 0.8186 0.8147 1.6595 0.8205 0.8124 1.6522 0.8342 0.8025 1.6749 0.8154 0.8243 0.8078 1.6611 0.8070 1.6623 0.7995 0.8049 0.8151 1.6544 0.8240 1.6730 0.8186 0.8147 1.6595 0.8205 0.8124 1.6522 0.8342 0.8025 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7415 0.7024 0.1864 0.1220 0.8069 0.7078 0.8053 0.7958 0.6273 0.1177 0.6668 0.1505 0.1554 0.7483 0.7290 0.6983 0.6596 0.1508 0.6734 0.8009 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007756129 -533.913977229188 0.11061 -0.06877 0.04184 -0.12197 0.01543 -0.10654 0.83499 -0.10353 0.73145 0.74035 1.88183 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3367,.9997,-.3061;-1.5968,1.6201,-.3657;-2.3847,.7963,.6464;3.6024,-.8653,.2512;-1.8885,.2945,2.3927;-1.0149,-.0901,2.2112;-1.0266,-1.0976,-1.2502;-1.5862,-1.7996,-1.5842;-2.3976,-.402,2.8092;-1.6199,-.3407,-1.0028;2.7773,-1.3047,.0388;2.4673,-.9066,-.8049;1.5705,-.0359,-2.0569;1.3725,.8153,-1.645;.7119,-.4857,-2.0626;.3904,-.6932,1.1387;-.1068,-1.0654,.3872;1.3179,-.9771,.9749;.4696,1.833,-.0358;.4905,1.0085,.4925;.8,2.5293,.5342; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.1178639829 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 3.511e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3367,.9997,-.3061;-1.5968,1.6201,-.3657;-2.3847,.7963,.6464;3.6024,-.8653,.2512;-1.8885,.2945,2.3927;-1.0149,-.0901,2.2112;-1.0266,-1.0976,-1.2502;-1.5862,-1.7996,-1.5842;-2.3976,-.402,2.8092;-1.6199,-.3407,-1.0028;2.7773,-1.3047,.0388;2.4673,-.9066,-.8049;1.5705,-.0359,-2.0569;1.3725,.8153,-1.645;.7119,-.4857,-2.0626;.3904,-.6932,1.1387;-.1068,-1.0654,.3872;1.3179,-.9771,.9749;.4696,1.833,-.0358;.4905,1.0085,.4925;.8,2.5293,.5342; -533.96711359 395.11786398 -929.08497757 -1523.23135528 594.14637771 -1064.70253037 530.73541679 2.00608909 34.999946021228 34.999946021228 69.999892042456 -35.071046483495 -3.123454208317 -38.194500691812 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 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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 -530.4264 -530.3872 -530.2530 -530.2001 -530.0053 -529.9855 -529.9301 -30.6829 -30.3539 -30.2849 -30.2080 -29.9462 -29.8016 -29.5971 -16.6362 -16.3750 -16.3562 -16.0039 -15.7376 -15.6981 -15.6204 -13.4755 -12.6185 -12.5201 -12.4770 -12.0462 -11.8678 -11.2897 -10.3271 -10.2882 -10.1923 -10.1048 -9.8341 -9.7592 -9.6250 2.5139 3.8208 3.9156 4.0082 5.6439 5.7728 5.8697 7.3890 7.8690 8.1425 8.4144 8.4975 9.0234 9.3339 21.7418 22.2255 23.1562 23.6156 23.7593 24.3490 24.8345 24.9451 25.3582 25.5460 25.9566 26.5476 26.7597 27.3382 27.5178 27.8622 28.5212 28.7879 28.9980 29.6340 30.2543 30.4561 31.0463 31.3533 32.4463 32.9467 33.0554 33.3221 33.7769 34.7049 35.2709 36.1310 36.9688 37.8089 38.4157 45.1857 47.2223 48.1412 48.1834 48.3379 48.3994 48.4918 48.5200 48.6094 48.6702 48.7440 48.8934 48.9692 49.0731 49.0989 49.2649 49.3219 49.4375 49.5813 50.3747 51.6244 52.1225 52.9188 53.0850 53.8303 54.1478 54.7403 55.8039 66.2129 66.5976 67.7404 68.1996 68.9672 69.1726 69.8467 73.0844 73.1678 73.4879 73.9322 74.4658 74.7341 75.0134 685.6708 689.5456 691.1408 691.7797 692.7767 694.3647 696.1658 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877864 0.438660 0.444278 0.416137 -0.859795 0.454117 -0.886492 0.427830 0.419426 0.458802 -0.870896 0.449030 -0.871294 0.435219 0.444050 -0.918017 0.444953 0.464016 -0.874755 0.438582 0.424013 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8779 0.5613 0.5557 0.5839 8.8598 0.5459 8.8865 0.5722 0.5806 0.5412 8.8709 0.5510 8.8713 0.5648 0.5559 8.9180 0.5550 0.5360 8.8748 0.5614 0.5760 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8779 0.4387 0.4443 0.4161 -0.8598 0.4541 -0.8865 0.4278 0.4194 0.4588 -0.8709 0.4490 -0.8713 0.4352 0.4441 -0.9180 0.4450 0.4640 -0.8748 0.4386 0.4240 1.6748 0.8152 0.8243 0.8079 1.6613 0.8070 1.6625 0.7995 0.8050 0.8153 1.6545 0.8240 1.6729 0.8188 0.8145 1.6594 0.8205 0.8126 1.6527 0.8342 0.8024 1.6748 0.8152 0.8243 0.8079 1.6613 0.8070 1.6625 0.7995 0.8050 0.8153 1.6545 0.8240 1.6729 0.8188 0.8145 1.6594 0.8205 0.8126 1.6527 0.8342 0.8024 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7425 0.7016 0.1862 0.1227 0.8069 0.7070 0.8054 0.7958 0.6277 0.1188 0.6666 0.1507 0.1555 0.7467 0.7303 0.6972 0.6594 0.1507 0.6734 0.8008 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007758025 -533.913987445329 0.11928 -0.06899 0.05029 -0.12891 0.01789 -0.11101 0.83157 -0.10419 0.72737 0.73751 1.87461 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3445,.9987,-.3013;-1.6104,1.6248,-.3666;-2.386,.7948,.6517;3.6035,-.8755,.2576;-1.8881,.2883,2.3904;-1.0128,-.0913,2.2049;-1.0293,-1.0981,-1.2446;-1.5917,-1.8023,-1.57;-2.3929,-.4139,2.8029;-1.6205,-.3378,-1.0035;2.7763,-1.3078,.041;2.4699,-.9026,-.8008;1.5751,-.0304,-2.0527;1.3728,.817,-1.6345;.7185,-.4825,-2.0655;.3882,-.6892,1.1346;-.1084,-1.0602,.3818;1.3151,-.9763,.9731;.4716,1.8348,-.0434;.4899,1.0123,.488;.8154,2.5299,.5198; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.1652078637 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 3.523e-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 0.006 sec Total time needed 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3445,.9987,-.3013;-1.6104,1.6248,-.3666;-2.386,.7948,.6517;3.6035,-.8755,.2576;-1.8881,.2883,2.3904;-1.0128,-.0913,2.2049;-1.0293,-1.0981,-1.2446;-1.5917,-1.8023,-1.57;-2.3929,-.4139,2.8029;-1.6205,-.3378,-1.0035;2.7763,-1.3078,.041;2.4699,-.9026,-.8008;1.5751,-.0304,-2.0527;1.3728,.817,-1.6345;.7185,-.4825,-2.0655;.3882,-.6892,1.1346;-.1084,-1.0602,.3818;1.3151,-.9763,.9731;.4716,1.8348,-.0434;.4899,1.0123,.488;.8154,2.5299,.5198; -533.96717146 395.16520786 -929.13237932 -1523.32324204 594.19086272 -1064.70364179 530.73647034 2.00608720 34.999947403430 34.999947403430 69.999894806859 -35.071222148243 -3.123531598854 -38.194753747097 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 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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 -530.4300 -530.3917 -530.2468 -530.1974 -530.0034 -529.9853 -529.9345 -30.6856 -30.3591 -30.2808 -30.2086 -29.9479 -29.8015 -29.5981 -16.6395 -16.3766 -16.3566 -16.0067 -15.7358 -15.7024 -15.6234 -13.4801 -12.6191 -12.5163 -12.4796 -12.0448 -11.8666 -11.2905 -10.3300 -10.2934 -10.1917 -10.1006 -9.8337 -9.7581 -9.6293 2.5151 3.8270 3.9127 4.0078 5.6485 5.7516 5.8823 7.3868 7.8898 8.1596 8.4169 8.5014 9.0266 9.3233 21.7335 22.2312 23.1573 23.6183 23.7507 24.3531 24.8254 24.9532 25.3624 25.5369 25.9494 26.5523 26.7575 27.3225 27.5125 27.8637 28.5020 28.8015 28.9957 29.6354 30.2567 30.4504 31.0518 31.3783 32.4638 32.9604 33.0637 33.3221 33.7764 34.7126 35.2843 36.1089 36.9495 37.7885 38.4319 45.1847 47.2118 48.1464 48.1788 48.3352 48.3985 48.4913 48.5185 48.6099 48.6664 48.7480 48.8876 48.9731 49.0751 49.0991 49.2660 49.3230 49.4376 49.5786 50.3732 51.6153 52.1168 52.9203 53.0944 53.8152 54.1489 54.7510 55.8071 66.2015 66.6244 67.7807 68.2398 68.9850 69.2028 69.8185 73.0830 73.1557 73.4765 73.9585 74.4745 74.7236 75.0262 685.6695 689.5266 691.1656 691.8217 692.7591 694.3688 696.1865 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877751 0.438360 0.444627 0.416137 -0.859936 0.454397 -0.886142 0.427884 0.419358 0.458734 -0.870903 0.448864 -0.871230 0.435458 0.443605 -0.918742 0.445371 0.463917 -0.874629 0.438631 0.423990 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8778 0.5616 0.5554 0.5839 8.8599 0.5456 8.8861 0.5721 0.5806 0.5413 8.8709 0.5511 8.8712 0.5645 0.5564 8.9187 0.5546 0.5361 8.8746 0.5614 0.5760 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8778 0.4384 0.4446 0.4161 -0.8599 0.4544 -0.8861 0.4279 0.4194 0.4587 -0.8709 0.4489 -0.8712 0.4355 0.4436 -0.9187 0.4454 0.4639 -0.8746 0.4386 0.4240 1.6747 0.8148 0.8243 0.8079 1.6616 0.8069 1.6629 0.7995 0.8050 0.8154 1.6544 0.8241 1.6730 0.8193 0.8144 1.6589 0.8204 0.8128 1.6529 0.8341 0.8025 1.6747 0.8148 0.8243 0.8079 1.6616 0.8069 1.6629 0.7995 0.8050 0.8154 1.6544 0.8241 1.6730 0.8193 0.8144 1.6589 0.8204 0.8128 1.6529 0.8341 0.8025 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7443 0.7004 0.1856 0.1238 0.8069 0.7059 0.8055 0.7958 0.6285 0.1205 0.6666 0.1508 0.1557 0.7447 0.7322 0.6954 0.6595 0.1507 0.6734 0.8009 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007759687 -533.914001163568 0.13627 -0.07246 0.06381 -0.12968 0.01811 -0.11158 0.82484 -0.10389 0.72095 0.73232 1.86142 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.349,.999,-.2989;-1.6189,1.629,-.3663;-2.3866,.7951,.6545;3.6029,-.8798,.2602;-1.8885,.2846,2.3895;-1.0123,-.0924,2.2046;-1.0303,-1.0959,-1.2446;-1.5914,-1.8052,-1.562;-2.3924,-.4201,2.7985;-1.6252,-.3412,-.9966;2.775,-1.3086,.0428;2.4716,-.9022,-.7994;1.5796,-.028,-2.0521;1.3744,.8175,-1.6304;.724,-.4807,-2.0697;.3872,-.6863,1.1319;-.1098,-1.0546,.3781;1.3125,-.9777,.9723;.4733,1.836,-.0472;.4926,1.0143,.4845;.823,2.5298,.5132; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.1523005385 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 3.519e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.349,.999,-.2989;-1.6189,1.629,-.3663;-2.3866,.7951,.6545;3.6029,-.8798,.2602;-1.8885,.2846,2.3895;-1.0123,-.0924,2.2046;-1.0303,-1.0959,-1.2446;-1.5914,-1.8052,-1.562;-2.3924,-.4201,2.7985;-1.6252,-.3412,-.9966;2.775,-1.3086,.0428;2.4716,-.9022,-.7994;1.5796,-.028,-2.0521;1.3744,.8175,-1.6304;.724,-.4807,-2.0697;.3872,-.6863,1.1319;-.1098,-1.0546,.3781;1.3125,-.9777,.9723;.4733,1.836,-.0472;.4926,1.0143,.4845;.823,2.5298,.5132; -533.96714086 395.15230054 -929.11944140 -1523.29586734 594.17642594 -1064.71005267 530.74291181 2.00607494 34.999949184159 34.999949184159 69.999898368317 -35.072056028125 -3.123585705126 -38.195641733251 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 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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 -530.4233 -530.3924 -530.2473 -530.1913 -530.0016 -529.9865 -529.9327 -30.6873 -30.3616 -30.2842 -30.2109 -29.9492 -29.8033 -29.6005 -16.6407 -16.3739 -16.3567 -16.0107 -15.7369 -15.7038 -15.6215 -13.4805 -12.6216 -12.5174 -12.4776 -12.0447 -11.8674 -11.2920 -10.3265 -10.2911 -10.1933 -10.1032 -9.8321 -9.7596 -9.6294 2.5190 3.8277 3.9140 4.0137 5.6512 5.7424 5.8918 7.3860 7.8947 8.1645 8.4250 8.5051 9.0374 9.3255 21.7289 22.2320 23.1639 23.6244 23.7541 24.3482 24.8201 24.9586 25.3683 25.5377 25.9467 26.5688 26.7596 27.3149 27.5094 27.8606 28.4973 28.8150 29.0008 29.6386 30.2617 30.4456 31.0533 31.3851 32.4654 32.9569 33.0780 33.3169 33.7883 34.7105 35.2900 36.1107 36.9346 37.7866 38.4333 45.1906 47.2113 48.1511 48.1764 48.3336 48.4007 48.4905 48.5178 48.6103 48.6666 48.7489 48.8955 48.9689 49.0750 49.0974 49.2683 49.3183 49.4378 49.5736 50.3743 51.6101 52.1104 52.9210 53.0979 53.8119 54.1432 54.7539 55.8055 66.1951 66.6291 67.7919 68.2765 69.0048 69.2373 69.8349 73.0877 73.1610 73.5110 73.9495 74.4877 74.7447 75.0397 685.6775 689.5097 691.1800 691.8349 692.7560 694.3760 696.2028 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877486 0.438323 0.444679 0.416243 -0.859875 0.454522 -0.885917 0.427654 0.419339 0.458733 -0.871127 0.448792 -0.871110 0.435564 0.443561 -0.918974 0.445157 0.464001 -0.874569 0.438655 0.423834 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8775 0.5617 0.5553 0.5838 8.8599 0.5455 8.8859 0.5723 0.5807 0.5413 8.8711 0.5512 8.8711 0.5644 0.5564 8.9190 0.5548 0.5360 8.8746 0.5613 0.5762 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8775 0.4383 0.4447 0.4162 -0.8599 0.4545 -0.8859 0.4277 0.4193 0.4587 -0.8711 0.4488 -0.8711 0.4356 0.4436 -0.9190 0.4452 0.4640 -0.8746 0.4387 0.4238 1.6748 0.8145 0.8242 0.8078 1.6619 0.8069 1.6628 0.7996 0.8050 0.8154 1.6541 0.8242 1.6732 0.8196 0.8141 1.6587 0.8208 0.8127 1.6528 0.8341 0.8026 1.6748 0.8145 0.8242 0.8078 1.6619 0.8069 1.6628 0.7996 0.8050 0.8154 1.6541 0.8242 1.6732 0.8196 0.8141 1.6587 0.8208 0.8127 1.6528 0.8341 0.8026 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7454 0.7000 0.1854 0.1242 0.8068 0.7056 0.8055 0.7961 0.6287 0.1216 0.6667 0.1505 0.1557 0.7438 0.7333 0.6947 0.6598 0.1507 0.6735 0.8010 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007757713 -533.914006135847 0.14141 -0.07339 0.06802 -0.14152 0.02091 -0.12061 0.83131 -0.10538 0.72593 0.73902 1.87845 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3496,.998,-.2984;-1.6194,1.6278,-.3659;-2.3865,.7945,.6551;3.603,-.8791,.2583;-1.8895,.2852,2.3914;-1.0138,-.0926,2.2073;-1.0302,-1.0959,-1.2441;-1.5909,-1.8045,-1.5626;-2.3952,-.4191,2.7986;-1.6243,-.3395,-.9995;2.7748,-1.3088,.0427;2.471,-.9051,-.8004;1.5808,-.0284,-2.0533;1.3748,.8178,-1.6339;.725,-.481,-2.0713;.3874,-.6869,1.1335;-.1083,-1.0544,.3784;1.3137,-.9743,.9733;.4743,1.8356,-.0465;.4916,1.014,.4856;.8228,2.5294,.5145; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0603727289 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 3.523e-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 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3496,.998,-.2984;-1.6194,1.6278,-.3659;-2.3865,.7945,.6551;3.603,-.8791,.2583;-1.8895,.2852,2.3914;-1.0138,-.0926,2.2073;-1.0302,-1.0959,-1.2441;-1.5909,-1.8045,-1.5626;-2.3952,-.4191,2.7986;-1.6243,-.3395,-.9995;2.7748,-1.3088,.0427;2.471,-.9051,-.8004;1.5808,-.0284,-2.0533;1.3748,.8178,-1.6339;.725,-.481,-2.0713;.3874,-.6869,1.1335;-.1083,-1.0544,.3784;1.3137,-.9743,.9733;.4743,1.8356,-.0465;.4916,1.014,.4856;.8228,2.5294,.5145; -533.96707277 395.06037273 -929.02744550 -1523.11212140 594.08467590 -1064.71038052 530.74330775 2.00607406 34.999950041983 34.999950041983 69.999900083965 -35.072089713766 -3.123525358991 -38.195615072757 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 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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 -530.4215 -530.3892 -530.2482 -530.1879 -530.0027 -529.9890 -529.9361 -30.6856 -30.3606 -30.2855 -30.2102 -29.9497 -29.8058 -29.6012 -16.6391 -16.3735 -16.3563 -16.0104 -15.7378 -15.7050 -15.6216 -13.4779 -12.6229 -12.5145 -12.4763 -12.0464 -11.8690 -11.2933 -10.3259 -10.2903 -10.1906 -10.1025 -9.8341 -9.7610 -9.6298 2.5181 3.8271 3.9163 4.0133 5.6448 5.7396 5.8922 7.3825 7.8906 8.1615 8.4210 8.5032 9.0372 9.3236 21.7329 22.2304 23.1618 23.6272 23.7514 24.3466 24.8230 24.9551 25.3688 25.5417 25.9474 26.5679 26.7598 27.3175 27.5118 27.8651 28.4931 28.8083 28.9926 29.6307 30.2589 30.4430 31.0447 31.3831 32.4687 32.9633 33.0766 33.3141 33.7798 34.7092 35.2892 36.0966 36.9370 37.7709 38.4460 45.1922 47.2096 48.1485 48.1793 48.3352 48.4009 48.4897 48.5195 48.6096 48.6675 48.7474 48.8911 48.9689 49.0764 49.0977 49.2673 49.3173 49.4353 49.5734 50.3685 51.6063 52.1099 52.9172 53.0961 53.8069 54.1454 54.7567 55.8095 66.1833 66.6255 67.7861 68.2814 68.9883 69.2250 69.8351 73.0948 73.1610 73.4911 73.9573 74.4781 74.7472 75.0459 685.6796 689.5016 691.1772 691.8289 692.7499 694.3696 696.1962 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877416 0.438181 0.444635 0.416239 -0.859755 0.454532 -0.885970 0.427697 0.419385 0.458749 -0.871036 0.448864 -0.870979 0.435626 0.443414 -0.918920 0.445207 0.463916 -0.874680 0.438498 0.423813 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8774 0.5618 0.5554 0.5838 8.8598 0.5455 8.8860 0.5723 0.5806 0.5413 8.8710 0.5511 8.8710 0.5644 0.5566 8.9189 0.5548 0.5361 8.8747 0.5615 0.5762 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8774 0.4382 0.4446 0.4162 -0.8598 0.4545 -0.8860 0.4277 0.4194 0.4587 -0.8710 0.4489 -0.8710 0.4356 0.4434 -0.9189 0.4452 0.4639 -0.8747 0.4385 0.4238 1.6748 0.8146 0.8243 0.8078 1.6621 0.8068 1.6627 0.7996 0.8050 0.8154 1.6542 0.8241 1.6732 0.8194 0.8142 1.6587 0.8208 0.8128 1.6524 0.8343 0.8026 1.6748 0.8146 0.8243 0.8078 1.6621 0.8068 1.6627 0.7996 0.8050 0.8154 1.6542 0.8241 1.6732 0.8194 0.8142 1.6587 0.8208 0.8128 1.6524 0.8343 0.8026 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7455 0.7000 0.1852 0.1243 0.8068 0.7059 0.8054 0.7960 0.6289 0.1214 0.6669 0.1505 0.1554 0.7441 0.7335 0.6948 0.6598 0.1509 0.6735 0.8011 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007754300 -533.914008707592 0.13935 -0.07328 0.06607 -0.13625 0.01920 -0.11704 0.82154 -0.10384 0.71770 0.73018 1.85597 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3496,.998,-.2984;-1.6194,1.6278,-.3659;-2.3865,.7945,.6551;3.603,-.8791,.2583;-1.8895,.2852,2.3914;-1.0138,-.0926,2.2073;-1.0302,-1.0959,-1.2441;-1.5909,-1.8045,-1.5626;-2.3952,-.4191,2.7986;-1.6243,-.3395,-.9995;2.7748,-1.3088,.0427;2.471,-.9051,-.8004;1.5808,-.0284,-2.0533;1.3748,.8178,-1.6339;.725,-.481,-2.0713;.3874,-.6869,1.1335;-.1083,-1.0544,.3784;1.3137,-.9743,.9733;.4743,1.8356,-.0465;.4916,1.014,.4856;.8228,2.5294,.5145; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0603727289 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 3.523e-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 0.016 sec Total time needed 0.021 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.3496,.998,-.2984;-1.6194,1.6278,-.3659;-2.3865,.7945,.6551;3.603,-.8791,.2583;-1.8895,.2852,2.3914;-1.0138,-.0926,2.2073;-1.0302,-1.0959,-1.2441;-1.5909,-1.8045,-1.5626;-2.3952,-.4191,2.7986;-1.6243,-.3395,-.9995;2.7748,-1.3088,.0427;2.471,-.9051,-.8004;1.5808,-.0284,-2.0533;1.3748,.8178,-1.6339;.725,-.481,-2.0713;.3874,-.6869,1.1335;-.1083,-1.0544,.3784;1.3137,-.9743,.9733;.4743,1.8356,-.0465;.4916,1.014,.4856;.8228,2.5294,.5145; -533.96707526 395.06037273 -929.02744798 -1523.11229299 594.08484501 -1064.71053618 530.74346092 2.00607377 34.999950042053 34.999950042053 69.999900084106 -35.072094217868 -3.123525535266 -38.195619753134 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 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 -530.4211 -530.3907 -530.2491 -530.1870 -530.0026 -529.9894 -529.9362 -30.6857 -30.3607 -30.2858 -30.2101 -29.9496 -29.8059 -29.6012 -16.6392 -16.3737 -16.3564 -16.0104 -15.7378 -15.7051 -15.6217 -13.4779 -12.6230 -12.5147 -12.4763 -12.0465 -11.8692 -11.2934 -10.3262 -10.2903 -10.1906 -10.1027 -9.8340 -9.7612 -9.6299 2.5180 3.8270 3.9163 4.0133 5.6447 5.7395 5.8922 7.3824 7.8906 8.1615 8.4209 8.5031 9.0372 9.3235 21.7329 22.2303 23.1618 23.6272 23.7513 24.3466 24.8229 24.9550 25.3688 25.5418 25.9473 26.5678 26.7597 27.3174 27.5118 27.8650 28.4931 28.8082 28.9923 29.6306 30.2588 30.4428 31.0445 31.3831 32.4686 32.9631 33.0766 33.3140 33.7798 34.7091 35.2893 36.0964 36.9370 37.7708 38.4460 45.1921 47.2095 48.1484 48.1793 48.3351 48.4007 48.4895 48.5194 48.6095 48.6675 48.7474 48.8910 48.9687 49.0763 49.0976 49.2672 49.3173 49.4353 49.5734 50.3683 51.6063 52.1098 52.9172 53.0961 53.8067 54.1452 54.7567 55.8095 66.1832 66.6254 67.7859 68.2815 68.9883 69.2250 69.8348 73.0947 73.1610 73.4910 73.9572 74.4781 74.7472 75.0458 685.6794 689.5012 691.1770 691.8285 692.7500 694.3693 696.1962 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.877417 0.438180 0.444638 0.416238 -0.859768 0.454535 -0.885990 0.427706 0.419392 0.458756 -0.871036 0.448866 -0.870979 0.435627 0.443413 -0.918906 0.445204 0.463911 -0.874673 0.438493 0.423810 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8774 0.5618 0.5554 0.5838 8.8598 0.5455 8.8860 0.5723 0.5806 0.5412 8.8710 0.5511 8.8710 0.5644 0.5566 8.9189 0.5548 0.5361 8.8747 0.5615 0.5762 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 -0.8774 0.4382 0.4446 0.4162 -0.8598 0.4545 -0.8860 0.4277 0.4194 0.4588 -0.8710 0.4489 -0.8710 0.4356 0.4434 -0.9189 0.4452 0.4639 -0.8747 0.4385 0.4238 1.6748 0.8146 0.8243 0.8078 1.6620 0.8068 1.6627 0.7996 0.8050 0.8154 1.6542 0.8241 1.6732 0.8194 0.8142 1.6587 0.8208 0.8128 1.6524 0.8343 0.8026 1.6748 0.8146 0.8243 0.8078 1.6620 0.8068 1.6627 0.7996 0.8050 0.8154 1.6542 0.8241 1.6732 0.8194 0.8142 1.6587 0.8208 0.8128 1.6524 0.8343 0.8026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7455 0.7000 0.1852 0.1243 0.8068 0.7059 0.8054 0.7960 0.6289 0.1214 0.6669 0.1505 0.1554 0.7441 0.7335 0.6949 0.6598 0.1509 0.6735 0.8011 0 1 0 2 0 9 2 4 3 10 4 5 4 8 6 7 6 9 6 16 10 11 10 17 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007754300 -533.914011193091 0.13935 -0.07329 0.06606 -0.13625 0.01915 -0.11709 0.82154 -0.10376 0.71778 0.73026 1.85618